NP-MRD: Showing NP-Card for 5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0³,²².0⁵,²⁰.0⁶,¹⁷.0⁹,¹⁶.0¹⁰,¹⁴.0²⁶,⁴¹.0²⁷,³⁸.0³⁰,³⁷.0³¹,³⁵]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23',36'-pentaene-5,8',10',18',29'-pentol (NP0265435)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 09:24:46 UTC

Updated at

2022-09-08 09:24:46 UTC

NP-MRD ID

NP0265435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0³,²².0⁵,²⁰.0⁶,¹⁷.0⁹,¹⁶.0¹⁰,¹⁴.0²⁶,⁴¹.0²⁷,³⁸.0³⁰,³⁷.0³¹,³⁵]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23',36'-pentaene-5,8',10',18',29'-pentol

Description

5,5',5'',5'',9',11',26',30',32'-Nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0³,²².0⁵,²⁰.0⁶,¹⁷.0⁹,¹⁶.0¹⁰,¹⁴.0²⁶,⁴¹.0²⁷,³⁸.0³⁰,³⁷.0³¹,³⁵]Dotetracontane-33',2''-oxolane]-1',3'(22'),15',23',36'-pentaene-5,8',10',18',29'-pentol belongs to the class of organic compounds known as 7-hydroxysteroids. These are steroids carrying a hydroxyl group at the 7-position of the steroid backbone. 5,5',5'',5'',9',11',26',30',32'-Nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0³,²².0⁵,²⁰.0⁶,¹⁷.0⁹,¹⁶.0¹⁰,¹⁴.0²⁶,⁴¹.0²⁷,³⁸.0³⁰,³⁷.0³¹,³⁵]Dotetracontane-33',2''-oxolane]-1',3'(22'),15',23',36'-pentaene-5,8',10',18',29'-pentol is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161502412D          

 65 77  0  0  0  0            999 V2000
   -8.5046   -4.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4517   -3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7545   -3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9586   -2.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7819   -2.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0867   -3.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3914   -4.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2147   -4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4188   -3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1924   -3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7846   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7216   -2.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8102   -2.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5054   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -2.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -2.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218   -3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -5.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -3.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -3.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -3.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -4.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -4.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -2.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328   -2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092   -3.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   -3.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862   -4.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -3.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -2.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -4.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -4.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034   -4.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197   -4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244   -4.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9312   -3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 35 51  1  0  0  0  0
 39 51  1  0  0  0  0
 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
 53 54  1  0  0  0  0
 22 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 20 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 18 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 15 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
  3 64  1  0  0  0  0
 14 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

141153  0  0  0  0  0  0  0  0999 V2000
   10.1120    3.1384    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078    1.7489    1.2224 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5457    0.6605    1.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8895    1.1490    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7856   -0.0818    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8646   -0.8599    1.7973 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2623   -0.8382    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5393   -2.2025    1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9612   -0.1691    2.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743   -0.0249    2.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1120   -0.2564    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3321    0.4422   -0.7105 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2405   -0.4032   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -0.1574   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7445   -0.7891   -0.9027 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6460    0.2201   -0.9416 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8132    1.2665    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    1.9318    0.0545 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3373    2.4023   -1.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    0.9159    0.3335 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1331    0.5220    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6170    1.5164    0.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5442    2.6441   -0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -0.3464   -0.9954 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6990   -0.1028   -2.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    0.3629   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -0.1548   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    0.7088   -0.4487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    0.2897   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -1.0487   -1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.9029   -0.9906 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -1.4804   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -2.4224   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -1.8291   -0.7877 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1167   -2.1484    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657   -1.9578   -0.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8945   -3.1514   -0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217   -1.4907   -1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -0.7780   -0.3399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2407   -1.1239    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    0.6849   -0.5869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5667    1.3589    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    0.7903    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0685   -0.6702    0.5765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5279   -0.9859    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5605   -1.0396    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8119   -1.4221    0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8069   -0.6186    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0052    0.4465    0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2445    0.2441   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1746    1.3406   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4385    1.9209    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8371    1.2942    2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6553    3.4180    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0880    1.6718    0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7371    0.5240   -0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9346    1.3378   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4235   -0.9089   -0.9253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0082   -1.3340   -0.9140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0471   -2.8775   -0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1608   -0.9093   -2.0486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1838    0.4345   -2.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7485   -1.3328   -1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -1.3220   -0.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4641    1.2900   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2978    3.8413    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    3.2229    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5151    3.4443    2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0263    1.6394    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8002    1.5595   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3993    1.8159    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4557   -0.7112   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250    0.3085    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7910    0.0447    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8428   -1.7392    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2250   -0.8606    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911   -2.4536    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100   -0.8513    3.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4440    0.7469    3.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9332    0.8952   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -1.1549   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -1.2247   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    0.8142   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604    0.8258    1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    2.1092   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930    2.7628    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    2.7688   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0510    1.4859    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9520   -0.0764    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.0345    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    2.4333   -1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -1.0193   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.6116   -2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.3414   -3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.2432    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    1.4348   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -3.0105    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -3.2231   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627   -2.2836   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -3.1678    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499   -1.4476    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -2.0033    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -3.8792   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327   -1.1643   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -2.5782   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8113   -2.0045    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -1.4999    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -0.3493    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136    0.9546   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9615    1.4884    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    2.4308    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    1.3988    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009    1.0504    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -1.1472    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4854   -0.8333    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9933   -2.4950    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1255    0.2153   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7570   -0.7268   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3831    2.0948   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1436    0.9531    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9351    1.2459    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5877    1.8811    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1941    0.2525    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7107    3.6890    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3322    3.7219    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9627    3.9242    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9735    0.9629   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8481    0.7921   -2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9415    1.8537   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2212    2.2155   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0505   -1.4203   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9584   -3.2114   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1584   -3.2851    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1396   -3.3024   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5726   -1.4274   -2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933    0.6834   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075   -0.6742   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224   -2.3445   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172   -2.4081   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    1.8440   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    2.0460    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
 57 56  1  0
 56 58  1  0
 58 47  1  0
 47 48  1  0
 49 48  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 47 46  1  0
 46 45  2  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 42 41  1  0
 41 65  1  0
 65 29  1  0
 29 28  2  0
 28 27  1  0
 27 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 20 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  1  0
  3 11  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  6  9  1  0
  9 10  1  0
  3  2  1  0
  2  1  1  0
  2 22  1  0
 22 23  1  6
 16 24  1  0
 24 25  1  6
 24 26  1  0
 32 31  1  0
 31 30  2  0
 30 38  1  0
 38 39  1  0
 39 40  1  1
 39 64  1  0
 64 63  1  0
 63 61  1  0
 61 62  1  0
 61 59  1  0
 59 60  1  1
 49 56  1  0
 55 49  1  0
 59 45  1  0
 59 58  1  0
 64 44  1  0
 39 41  1  0
 30 29  1  0
 26 27  1  0
 24 34  1  0
 14 15  1  0
 22 12  1  0
 22 20  1  0
 10  3  1  0
 57128  1  0
 57129  1  0
 57130  1  0
 56127  1  1
 58131  1  6
 47116  1  6
 50117  1  0
 50118  1  0
 51119  1  0
 51120  1  0
 53121  1  0
 53122  1  0
 53123  1  0
 54124  1  0
 54125  1  0
 54126  1  0
 46115  1  0
 44114  1  1
 43112  1  0
 43113  1  0
 42110  1  0
 42111  1  0
 41109  1  6
 65140  1  0
 65141  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  6
 35100  1  0
 35101  1  0
 36102  1  1
 37103  1  0
 15 82  1  6
 16 83  1  6
 17 84  1  0
 17 85  1  0
 18 86  1  1
 19 87  1  0
 21 88  1  0
 21 89  1  0
 21 90  1  0
 13 81  1  0
 12 80  1  6
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  7 74  1  0
  7 75  1  0
  7 76  1  0
  8 77  1  0
  9 78  1  0
  9 79  1  0
  2 69  1  1
  1 66  1  0
  1 67  1  0
  1 68  1  0
 23 91  1  0
 25 92  1  0
 25 93  1  0
 25 94  1  0
 26 95  1  0
 26 96  1  0
 38104  1  0
 38105  1  0
 40106  1  0
 40107  1  0
 40108  1  0
 64139  1  1
 63137  1  0
 63138  1  0
 61135  1  6
 62136  1  0
 60132  1  0
 60133  1  0
 60134  1  0
M  END


  Mrv1533004161502412D          

 65 77  0  0  0  0            999 V2000
   -8.5046   -4.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4517   -3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7545   -3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9586   -2.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7819   -2.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0867   -3.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3914   -4.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2147   -4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4188   -3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1924   -3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7846   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7216   -2.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2614   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8102   -2.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5054   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775   -2.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -2.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218   -3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -4.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -5.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -3.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -3.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435   -2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -3.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -4.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -4.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -2.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328   -2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092   -3.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4904   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527   -3.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862   -4.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755   -3.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   -2.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -4.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -4.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -3.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -3.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870   -3.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034   -4.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4197   -4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244   -4.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9312   -3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 41 48  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 35 51  1  0  0  0  0
 39 51  1  0  0  0  0
 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
 53 54  1  0  0  0  0
 22 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 20 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 18 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 15 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
  3 64  1  0  0  0  0
 14 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(OC11CCC(C)(C)O1)C=C1C3CCC4CC5=NC6=C(CC7CC(O)C8C(CC(O)C9(C)C8=CC8OC%10(CCC(C)(O)CO%10)C(C)C98O)C7(C)C6)N=C5CC4(C)C3CC(O)C21C

> <INCHI_IDENTIFIER>
InChI=1S/C54H76N2O9/c1-26-45-40(63-52(26)14-12-46(3,4)65-52)19-32-30-11-10-28-16-35-37(23-48(28,6)31(30)20-41(58)50(32,45)8)56-36-17-29-18-39(57)44-33(49(29,7)24-38(36)55-35)21-42(59)51(9)34(44)22-43-54(51,61)27(2)53(64-43)15-13-47(5,60)25-62-53/h19,22,26-31,33,39-45,57-61H,10-18,20-21,23-25H2,1-9H3

> <INCHI_KEY>
TTZUPMKGKNOGDS-UHFFFAOYSA-N

> <FORMULA>
C54H76N2O9

> <MOLECULAR_WEIGHT>
897.207

> <EXACT_MASS>
896.555082035

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
103.82356032960867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0³,²².0⁵,²⁰.0⁶,¹⁷.0⁹,¹⁶.0¹⁰,¹⁴.0²⁶,⁴¹.0²⁷,³⁸.0³⁰,³⁷.0³¹,³⁵]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23',36'-pentaene-5,8',10',18',29'-pentol

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
3.8366762043333296

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.970094547612248

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.888442400596979

> <JCHEM_PKA_STRONGEST_BASIC>
1.522850193106381

> <JCHEM_POLAR_SURFACE_AREA>
163.85

> <JCHEM_REFRACTIVITY>
243.75850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5',5'',5'',9',11',26',30',32'-nonamethyldispiro[oxane-2,12'-[13,34]dioxa-[2,23]diazundecacyclo[22.18.0.0³,²².0⁵,²⁰.0⁶,¹⁷.0⁹,¹⁶.0¹⁰,¹⁴.0²⁶,⁴¹.0²⁷,³⁸.0³⁰,³⁷.0³¹,³⁵]dotetracontane-33',2''-oxolane]-1',3'(22'),15',23',36'-pentaene-5,8',10',18',29'-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -15.875  -8.832   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.777  -7.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.475  -6.472   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.856  -4.980   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -16.393  -4.881   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -16.962  -6.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.531  -7.743   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.067  -7.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.448  -6.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.893  -6.687   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.131  -4.772   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -18.147  -5.329   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -13.555  -4.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.369  -5.139   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.846  -4.917   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.277  -3.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.753  -3.263   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.798  -4.471   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.274  -4.248   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.319  -5.456   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.796  -5.233   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.841  -6.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.317  -6.219   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.362  -7.427   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.207  -5.996   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.931  -8.858   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.024 -10.066   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.548  -9.843   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.503 -11.051   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.117  -8.412   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.162  -7.204   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.731  -5.773   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.254  -5.550   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.823  -4.119   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.209  -6.758   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.925  -5.394   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.641  -8.189   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.826  -9.172   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.127  -8.349   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.664  -8.448   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.233  -7.017   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.649  -5.534   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.141  -5.153   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.217  -6.255   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.115  -5.004   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.605  -6.922   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.801  -7.738   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.309  -8.119   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.048  -6.034   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.146  -4.497   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.746  -6.857   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.845  -5.320   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.455  -9.081   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.410  -7.873   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      -4.933  -8.095   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      -5.888  -6.887   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.412  -7.110   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.367  -5.902   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.936  -7.333   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.891  -6.125   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -10.460  -7.556   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.983  -7.779   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -12.552  -9.210   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -12.938  -6.571   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -13.654  -7.934   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   64                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7   12                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9    6                                                       
CONECT   13    4   14                                                       
CONECT   14   13   15   64                                                  
CONECT   15   14   16   60                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   58                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   56                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   54                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   31                                             
CONECT   25   24                                                            
CONECT   26   24   27   53                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   51                                             
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   51                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48   49                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47   41                                                       
CONECT   49   41   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   35   39   52                                             
CONECT   52   51                                                            
CONECT   53   26   54                                                       
CONECT   54   53   22   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   20   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   18   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   15   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    3   14   65                                             
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₇₆N₂O₉

Average Mass

897.2070 Da

Monoisotopic Mass

896.55508 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(OC11CCC(C)(C)O1)C=C1C3CCC4CC5=NC6=C(CC7CC(O)C8C(CC(O)C9(C)C8=CC8OC%10(CCC(C)(O)CO%10)C(C)C98O)C7(C)C6)N=C5CC4(C)C3CC(O)C21C

InChI Identifier

InChI=1S/C54H76N2O9/c1-26-45-40(63-52(26)14-12-46(3,4)65-52)19-32-30-11-10-28-16-35-37(23-48(28,6)31(30)20-41(58)50(32,45)8)56-36-17-29-18-39(57)44-33(49(29,7)24-38(36)55-35)21-42(59)51(9)34(44)22-43-54(51,61)27(2)53(64-43)15-13-47(5,60)25-62-53/h19,22,26-31,33,39-45,57-61H,10-18,20-21,23-25H2,1-9H3

InChI Key

TTZUPMKGKNOGDS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxysteroids. These are steroids carrying a hydroxyl group at the 7-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

7-hydroxysteroids

Alternative Parents

Substituents

12-hydroxysteroid
7-hydroxysteroid
17-hydroxysteroid
Phenazine
Ketal
Monosaccharide
Oxane
Pyrazine
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Acetal
Oxacycle
Polyol
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.81	ALOGPS
logP	3.84	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.89	ChemAxon
pKa (Strongest Basic)	1.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	163.85 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	243.76 m³·mol⁻¹	ChemAxon
Polarizability	103.82 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73835851

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]