NP-MRD: Showing NP-Card for (1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol (NP0236003)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 18:47:46 UTC

Updated at

2022-09-06 18:47:46 UTC

NP-MRD ID

NP0236003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol

Description

(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,3E,5R)-5-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,8,10,12-tetrol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. (1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol is found in Ceramaster patagonicus. Based on a literature review very few articles have been published on (1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,3E,5R)-5-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,8,10,12-tetrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220472D          

 51 56  0  0  1  0            999 V2000
   -1.2935   -6.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -7.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -6.3975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8474   -6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1583   -7.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -7.3874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -6.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -7.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -8.2644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4146   -9.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -8.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7801   -8.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -5.6333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0980   -5.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  1  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  6  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END

     RDKit          3D

115120  0  0  0  0  0  0  0  0999 V2000
    8.4630   -1.6041    3.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992   -0.9032    2.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5582   -1.5759    1.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4642   -0.5998    0.9637 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5974   -1.0629    0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.9811    0.3759 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4294   -0.2021   -0.5909 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3656    0.4915   -0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    1.8337   -0.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2306    2.2663   -1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    3.0249   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    3.4206   -1.7041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5299    3.2841   -3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378    3.0136   -1.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2833    3.4655   -2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    2.2682   -2.4540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8480    1.4647   -3.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735    1.6611   -1.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7900    0.4254   -0.8112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6919   -0.5917   -1.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946    0.7788   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871   -0.5859   -0.6855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3529   -0.4878   -0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6518   -1.1407    0.6638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3064   -2.4811    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2299   -2.7895    2.3452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7728   -4.0629    2.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7899   -2.8297    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -1.6185    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1455   -1.3029    0.8836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5792   -2.4424    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5157    0.0106    0.6031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0662    0.0836    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    1.3748    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    1.6275   -0.9043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8907    0.5179   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    2.6341    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    2.3323    1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    4.1343    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -1.1279   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761   -1.7857   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -2.4177    0.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8281   -3.7518    0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -2.4051    0.4305 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2593   -3.1215    1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112    0.5390    0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    0.3222   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420   -1.1010   -1.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1549   -1.1144   -1.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982   -1.9208    0.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2503   -3.2734   -0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8609   -2.6454    3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4563   -1.6950    3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791   -1.1188    4.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759   -2.4684    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -0.2469    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.5399    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    0.4858   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    2.0029   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    1.9202   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    3.3790    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    4.5614   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    3.5239   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.3224   -3.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    4.0554   -3.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    3.6232   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607    4.2708   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    3.8461   -3.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2786    2.5951   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    1.5223   -4.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.4428   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0977   -0.2892   -2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082    1.1935   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5170    1.4103    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5708   -1.2216   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6076    0.4055   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0401   -0.4544    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7426   -3.3024    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3541   -2.4613    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8509   -2.0821    2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7750   -3.9616    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435   -3.7843    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8097   -2.8042    3.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986   -0.7518    2.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -1.7644    2.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744   -2.6788   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5585   -3.4126    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402   -2.2862   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458    0.7661    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -0.8187    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    0.0668    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    2.1886    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    1.3777    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -0.4331   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    0.5019   -2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907    0.3503   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.5079    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    1.8692    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    3.2317    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    1.5933    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.5409    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.2564   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299    4.7105    1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -2.5468   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -1.0066   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.9023    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -4.3091    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -2.9066   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -3.6115    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    0.8851   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278    0.7365   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -1.5421   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699   -0.2562   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4882   -1.7660    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -3.7681   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 35  1  0
 35 36  1  6
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 30  1  0
 30 31  1  6
 30 29  1  0
 29 28  1  0
 28 26  1  0
 26 27  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  0
 22 21  1  0
 21 19  1  0
 19 20  1  6
  9 37  1  0
 37 38  1  0
 37 39  1  0
  7 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
  4 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50  3  1  0
 44  6  1  0
 35 14  1  0
 19 32  1  0
 19 18  1  0
 24 30  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  1
  4 56  1  1
  6 57  1  1
  7 58  1  6
  9 59  1  6
 10 60  1  0
 11 61  1  0
 12 62  1  6
 13 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  1
 15 67  1  0
 15 68  1  0
 16 69  1  6
 17 70  1  0
 18 71  1  1
 36 94  1  0
 36 95  1  0
 36 96  1  0
 34 92  1  0
 34 93  1  0
 33 90  1  0
 33 91  1  0
 32 89  1  1
 31 86  1  0
 31 87  1  0
 31 88  1  0
 29 84  1  0
 29 85  1  0
 28 82  1  0
 28 83  1  0
 26 80  1  1
 27 81  1  0
 25 78  1  0
 25 79  1  0
 24 77  1  1
 22 75  1  6
 23 76  1  0
 21 73  1  0
 21 74  1  0
 20 72  1  0
 37 97  1  0
 38 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  0
 39102  1  0
 39103  1  0
 41104  1  0
 41105  1  0
 42106  1  1
 43107  1  0
 44108  1  6
 45109  1  0
 47110  1  0
 47111  1  0
 48112  1  6
 49113  1  0
 50114  1  1
 51115  1  0
M  END


  Mrv1652309062220472D          

 51 56  0  0  1  0            999 V2000
   -1.2935   -6.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -7.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -6.3975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8474   -6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1583   -7.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -7.3874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1710   -5.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -6.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -7.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037   -8.2644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4146   -9.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2864   -8.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7801   -8.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -5.6333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0980   -5.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  1  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  6  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0236003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O[C@H]2[C@H](O[C@@H](\C=C\[C@@H](C)[C@H]3C[C@@H](O)[C@@H]4[C@]3(C)CC[C@@H]3[C@@]5(C)CC[C@H](O)C[C@@H]5[C@@H](O)C[C@@]43O)C(C)C)OC[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H64O13/c1-18(2)27(50-35-32(30(45)26(43)17-49-35)51-34-31(47-6)29(44)25(42)16-48-34)8-7-19(3)21-14-23(40)33-37(21,5)12-10-28-36(4)11-9-20(39)13-22(36)24(41)15-38(28,33)46/h7-8,18-35,39-46H,9-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+/m1/s1

> <INCHI_KEY>
YENSMNGJRGSIOD-ODTDXBLBSA-N

> <FORMULA>
C38H64O13

> <MOLECULAR_WEIGHT>
728.917

> <EXACT_MASS>
728.434692121

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
79.86333882581125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,3E,5R)-5-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

> <JCHEM_LOGP>
0.4797942466666672

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.06308002004161

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.511882299335081

> <JCHEM_PKA_STRONGEST_BASIC>
-2.690986497275892

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
184.62210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,8S,10S,11S,12R,14R,15R)-14-[(2R,3E,5R)-5-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.414 -12.947   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.889 -13.158   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.056 -11.942   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.582 -12.153   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.162 -13.579   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.688 -13.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.633 -12.574   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.053 -11.147   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.313  -1.800   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.104 -11.569   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.158 -12.785   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.739 -14.211   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.793 -15.427   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.374 -16.853   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.268 -15.216   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.323 -16.432   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.527 -10.937   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.947  -9.510   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.159  -7.873   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.524 -10.515   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.050 -10.305   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   44                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   35                                                  
CONECT   19   18   20   21   32                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   24   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   19   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   18   14   36                                             
CONECT   36   35                                                            
CONECT   37    9   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    7   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    6   45                                                  
CONECT   45   44                                                            
CONECT   46    4   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₄O₁₃

Average Mass

728.9170 Da

Monoisotopic Mass

728.43469 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O[C@H]2[C@H](O[C@@H](\C=C\[C@@H](C)[C@H]3C[C@@H](O)[C@@H]4[C@]3(C)CC[C@@H]3[C@@]5(C)CC[C@H](O)C[C@@H]5[C@@H](O)C[C@@]43O)C(C)C)OC[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H64O13/c1-18(2)27(50-35-32(30(45)26(43)17-49-35)51-34-31(47-6)29(44)25(42)16-48-34)8-7-19(3)21-14-23(40)33-37(21,5)12-10-28-36(4)11-9-20(39)13-22(36)24(41)15-38(28,33)46/h7-8,18-35,39-46H,9-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+/m1/s1

InChI Key

YENSMNGJRGSIOD-ODTDXBLBSA-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

Species Name	Source	Reference
Ceramaster patagonicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Steroidal glycoside
3-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Polyol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	0.48	ChemAxon
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	184.62 m³·mol⁻¹	ChemAxon
Polarizability	79.86 Å³	ChemAxon
Number of Rings	6	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

162871477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol (NP0236003)

MOL for NP0236003 ((1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol)

3D MOL for NP0236003 ((1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol)

3D SDF for NP0236003 ((1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol)

3D-SDF for NP0236003 ((1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol)

PDB for NP0236003 ((1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol)

3D PDB for NP0236003 ((1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol)

SMILES for NP0236003 ((1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol)

INCHI for NP0236003 ((1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol)

Structure for NP0236003 ((1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol)

3D Structure for NP0236003 ((1r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,3e,5r)-5-{[(2s,3r,4s,5r)-3-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,7-tetrol)