(3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C30H48N2O3 — CID 130356154

IUPAC(3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESCC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCC3(C)C([C@H](C)CCc4nc(C5CC5)no4)CC[C@H]3[C@@H]2[C@@H]1O
InChIInChI=1S/C30H48N2O3/c1-5-20-24-16-19(33)12-14-30(24,4)23-13-15-29(3)21(9-10-22(29)26(23)27(20)34)17(2)6-11-25-31-28(32-35-25)18-7-8-18/h17-24,26-27,33-34H,5-16H2,1-4H3/t17-,19-,20-,21?,22+,23+,24?,26+,27-,29?,30?/m1/s1
InChIKeyDDTMSVKIRFSYOF-PXYJDZFQSA-N
MW484.73 g/mol
LogP6.14
Rot. Bonds6

About (3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 130356154) has the molecular formula C30H48N2O3 and a molecular weight of 484.73 g/mol. Its IUPAC name is (3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID130356154
Molecular FormulaC30H48N2O3
Molecular Weight484.73 g/mol
Exact Mass484.37
IUPAC Name(3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESCC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCC3(C)C([C@H](C)CCc4nc(C5CC5)no4)CC[C@H]3[C@@H]2[C@@H]1O
InChIInChI=1S/C30H48N2O3/c1-5-20-24-16-19(33)12-14-30(24,4)23-13-15-29(3)21(9-10-22(29)26(23)27(20)34)17(2)6-11-25-31-28(32-35-25)18-7-8-18/h17-24,26-27,33-34H,5-16H2,1-4H3/t17-,19-,20-,21?,22+,23+,24?,26+,27-,29?,30?/m1/s1
InChIKeyDDTMSVKIRFSYOF-PXYJDZFQSA-N
XLogP6.14
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 130352274
5-[(3R)-3-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 134319336
(3R,6R,7R,9S,10R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 121369085
(3R,5S,6R,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 129315285
(3S,5S,6R,7S,10S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 118549196
(3S,5S,6R,7R,10S,13R,17R)-17-[(2R)-butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 130196889
(4R)-4-[(3S,5S,6R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 129315228
(6R)-6-[(3R,5S,6R,7R,10S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 118549200
(5R)-5-[(3R,5S,6R,7S,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 160977220
(4R)-4-[(3R,6R,7R,9S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 129126625
(5R)-5-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 134214576
(4R)-4-[(3R,5S,6R,7R,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155982224

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 130356154) is (3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is CC[C@@H]1C2C[C@H](O)CCC2(C)[C@H]2CCC3(C)C([C@H](C)CCc4nc(C5CC5)no4)CC[C@H]3[C@@H]2[C@@H]1O.
What is the InChIKey of (3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is DDTMSVKIRFSYOF-PXYJDZFQSA-N. The full InChI is InChI=1S/C30H48N2O3/c1-5-20-24-16-19(33)12-14-30(24,4)23-13-15-29(3)21(9-10-22(29)26(23)27(20)34)17(2)6-11-25-31-28(32-35-25)18-7-8-18/h17-24,26-27,33-34H,5-16H2,1-4H3/t17-,19-,20-,21?,22+,23+,24?,26+,27-,29?,30?/m1/s1.
What are the key properties of (3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 484.73 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7R,8S,9S,14S)-17-[(2R)-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 130356154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).