(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol

C31H52O3 — CID 52931397

IUPAC(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]3(C)CC[C@@]12OC
InChIInChI=1S/C31H52O3/c1-9-22(19(2)3)11-10-20(4)25-18-27(33)28-24-13-12-23-21(5)26(32)14-15-30(23,7)31(24,34-8)17-16-29(25,28)6/h19-20,22-23,25-27,32-33H,5,9-18H2,1-4,6-8H3/t20-,22?,23+,25-,26+,27-,29-,30+,31-/m1/s1
InChIKeyGAIYBUOCJZWXJP-UTTORZBBSA-N
MW472.75 g/mol
LogP7.07
Rot. Bonds7

About (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol

(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol (PubChem CID 52931397) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol.

Molecular Properties

Compound Name(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
PubChem CID52931397
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]3(C)CC[C@@]12OC
InChIInChI=1S/C31H52O3/c1-9-22(19(2)3)11-10-20(4)25-18-27(33)28-24-13-12-23-21(5)26(32)14-15-30(23,7)31(24,34-8)17-16-29(25,28)6/h19-20,22-23,25-27,32-33H,5,9-18H2,1-4,6-8H3/t20-,22?,23+,25-,26+,27-,29-,30+,31-/m1/s1
InChIKeyGAIYBUOCJZWXJP-UTTORZBBSA-N
XLogP7.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol with MolForge

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Related Compounds

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Cucurbalsaminol B
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(3S,5R,10S,13S,14S,17S)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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(3S,6S,9R,10R,13R,15R,17R)-17-[(E,2R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
CID 10502145

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol?
The IUPAC name of (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol (CID 52931397) is (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol.
What is the SMILES notation for (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol?
The canonical SMILES for (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol is C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC1=C3[C@H](O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]3(C)CC[C@@]12OC.
What is the InChIKey of (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol?
The InChIKey is GAIYBUOCJZWXJP-UTTORZBBSA-N. The full InChI is InChI=1S/C31H52O3/c1-9-22(19(2)3)11-10-20(4)25-18-27(33)28-24-13-12-23-21(5)26(32)14-15-30(23,7)31(24,34-8)17-16-29(25,28)6/h19-20,22-23,25-27,32-33H,5,9-18H2,1-4,6-8H3/t20-,22?,23+,25-,26+,27-,29-,30+,31-/m1/s1.
What are the key properties of (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol?
(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol has a molecular weight of 472.75 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol is sourced from PubChem (CID 52931397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).