NP-MRD: Showing NP-Card for (6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate (NP0273774)

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Record Information

Version

2.0

Created at

2022-09-08 20:55:49 UTC

Updated at

2022-09-08 20:55:49 UTC

NP-MRD ID

NP0273774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate

Description

(6-{[2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on (6-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082222552D          

 54 58  0  0  0  0            999 V2000
  -10.0026  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129  -14.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723  -15.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792  -15.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313  -16.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5342  -14.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412  -14.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5961  -13.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4031  -13.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580  -12.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9551  -14.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367  -16.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162  -16.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 O   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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  1  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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 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
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 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
 42 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 30 47  1  0  0  0  0
 34 47  1  0  0  0  0
 27 48  1  0  0  0  0
 22 48  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 18 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

136140  0  0  0  0  0  0  0  0999 V2000
   14.6153    0.9367    1.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0138    1.5032    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1590    0.9575   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7339    1.3242   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8105    0.8341   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8716   -0.6613   -1.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9251   -1.1733   -2.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8534   -2.6344   -2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1567   -3.5161   -1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2789   -3.4891   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6044   -2.4032    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830   -2.4936    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4959   -1.3264    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -1.3316    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -2.2854    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -0.2867    1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607   -0.1743    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.1745    0.0211 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9774   -0.0660    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    1.0551   -0.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0767    0.8661   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    1.6539    0.5904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4827    0.7912    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -0.0479    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981    0.4169    0.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0049   -0.3186   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2492    1.8791   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    2.7244   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912    2.3037   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625    0.8366   -0.7372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0416    0.3351   -0.9573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1254    1.3908   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3548    0.5325   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9281   -0.5403    0.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1996   -0.2282    1.6081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5829    0.9556    2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6971   -0.1344    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4605   -1.3731    1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9119   -1.3017    1.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7202   -0.2828    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7081   -0.4052   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5532    1.1346    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4954   -0.8358   -0.1859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5184   -2.0209   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6392   -1.3649    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829   -1.3332    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671    0.1293    0.2897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8886    2.4831   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    1.7504   -1.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1143    2.8974   -1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.0765   -1.0094 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4512    2.8622    0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5161    0.6926    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0742   -0.0278    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0687    1.2275    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9342    2.6082    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7702    1.1023   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9285   -0.9122   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539   -1.1714   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1654   -0.7160   -3.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8781   -0.7960   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9503   -3.0234   -2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5023   -2.8999   -3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412   -4.6171   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0270   -3.4494   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3675   -3.4482   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679   -4.4719   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8788   -1.3879    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7377   -2.6462    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4372   -0.9881    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4868    1.8141    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5955    0.3869   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0650    3.7859   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0898    2.4414    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2434    2.9065   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483    0.8032   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766    0.0590   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2251    1.9299   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9936    2.1146   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082222552D          

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M  END
> <DATABASE_ID>
NP0273774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h22,32-33,35-40,42-45,49-51H,7-21,23-31H2,1-6H3

> <INCHI_KEY>
WGLLNBXQHLWMOQ-UHFFFAOYSA-N

> <FORMULA>
C47H82O7

> <MOLECULAR_WEIGHT>
759.166

> <EXACT_MASS>
758.60605498

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
94.48643806366665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate

> <JCHEM_LOGP>
11.373969957333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480817275626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
217.41920000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -18.672 -24.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004 -24.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337 -24.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669 -24.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334 -22.330   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000 -24.640   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -26.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.077 -27.864   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.815 -29.520   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.321 -29.200   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.352 -30.345   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.797 -27.736   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.303 -27.415   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.779 -25.951   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.286 -25.631   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.762 -24.166   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.316 -26.775   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.189 -30.927   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.657 -30.766   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668 -26.950   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.001 -26.950   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001 -28.490   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.334 -26.950   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   53                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   49                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   48                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   31                                             
CONECT   26   25                                                            
CONECT   27   25   28   48                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   47                                                  
CONECT   31   30   25   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   47                                             
CONECT   35   34                                                            
CONECT   36   34   37   45                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   36   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   30   34                                                  
CONECT   48   27   22                                                       
CONECT   49   20   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   18   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
(6-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoic acid	Generator

Chemical Formula

C₄₇H₈₂O₇

Average Mass

759.1660 Da

Monoisotopic Mass

758.60605 Da

IUPAC Name

(6-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate

Traditional Name

(6-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h22,32-33,35-40,42-45,49-51H,7-21,23-31H2,1-6H3

InChI Key

WGLLNBXQHLWMOQ-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholesterol
Cholestane-skeleton
Steroidal glycoside
Diterpenoid
Saccharolipid
Terpene glycoside
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	11.37	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	217.42 m³·mol⁻¹	ChemAxon
Polarizability	94.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

76191028

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate (NP0273774)

MOL for NP0273774 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate)

3D MOL for NP0273774 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate)

3D SDF for NP0273774 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate)

3D-SDF for NP0273774 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate)

PDB for NP0273774 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate)

3D PDB for NP0273774 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate)

SMILES for NP0273774 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate)

INCHI for NP0273774 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate)

Structure for NP0273774 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate)

3D Structure for NP0273774 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl tetradecanoate)