(3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one

C30H48O2 — CID 52931398

IUPAC(3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
SMILESC=C1[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@H]1C(=O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]1(C)CC3
InChIInChI=1S/C30H48O2/c1-8-21(18(2)3)10-9-19(4)25-17-27(32)28-22-11-12-23-20(5)26(31)14-16-29(23,6)24(22)13-15-30(25,28)7/h18-19,21,23,25-26,28,31H,5,8-17H2,1-4,6-7H3/t19-,21?,23+,25-,26+,28-,29+,30-/m1/s1
InChIKeySRPXWUUCXMMCIM-GONIYVCPSA-N
MW440.71 g/mol
LogP7.51
Rot. Bonds6

About (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one

(3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one (PubChem CID 52931398) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one.

Molecular Properties

Compound Name(3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
PubChem CID52931398
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
SMILESC=C1[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@H]1C(=O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]1(C)CC3
InChIInChI=1S/C30H48O2/c1-8-21(18(2)3)10-9-19(4)25-17-27(32)28-22-11-12-23-20(5)26(31)14-16-29(23,6)24(22)13-15-30(25,28)7/h18-19,21,23,25-26,28,31H,5,8-17H2,1-4,6-7H3/t19-,21?,23+,25-,26+,28-,29+,30-/m1/s1
InChIKeySRPXWUUCXMMCIM-GONIYVCPSA-N
XLogP7.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one?
The IUPAC name of (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one (CID 52931398) is (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one.
What is the SMILES notation for (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one?
The canonical SMILES for (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one is C=C1[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@H]1C(=O)C[C@H]([C@H](C)CCC(CC)C(C)C)[C@@]1(C)CC3.
What is the InChIKey of (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one?
The InChIKey is SRPXWUUCXMMCIM-GONIYVCPSA-N. The full InChI is InChI=1S/C30H48O2/c1-8-21(18(2)3)10-9-19(4)25-17-27(32)28-22-11-12-23-20(5)26(31)14-16-29(23,6)24(22)13-15-30(25,28)7/h18-19,21,23,25-26,28,31H,5,8-17H2,1-4,6-7H3/t19-,21?,23+,25-,26+,28-,29+,30-/m1/s1.
What are the key properties of (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one?
(3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one has a molecular weight of 440.71 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one is sourced from PubChem (CID 52931398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).