(8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C24H34O2 — CID 91379815

IUPAC(8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=CCC1CC2=CC(=O)C(O)C[C@]2(C)C2=CC[C@]3(C)[C@@H](CC)CC[C@H]3[C@@H]21
InChIInChI=1S/C24H34O2/c1-5-7-15-12-17-13-20(25)21(26)14-24(17,4)19-10-11-23(3)16(6-2)8-9-18(23)22(15)19/h5,10,13,15-16,18,21-22,26H,1,6-9,11-12,14H2,2-4H3/t15?,16-,18-,21?,22-,23+,24-/m0/s1
InChIKeyYRLPYPXIGXGDNU-NKQIZNGNSA-N
MW354.53 g/mol
LogP5.24
Rot. Bonds3

About (8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 91379815) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID91379815
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=CCC1CC2=CC(=O)C(O)C[C@]2(C)C2=CC[C@]3(C)[C@@H](CC)CC[C@H]3[C@@H]21
InChIInChI=1S/C24H34O2/c1-5-7-15-12-17-13-20(25)21(26)14-24(17,4)19-10-11-23(3)16(6-2)8-9-18(23)22(15)19/h5,10,13,15-16,18,21-22,26H,1,6-9,11-12,14H2,2-4H3/t15?,16-,18-,21?,22-,23+,24-/m0/s1
InChIKeyYRLPYPXIGXGDNU-NKQIZNGNSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 91379815) is (8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C=CCC1CC2=CC(=O)C(O)C[C@]2(C)C2=CC[C@]3(C)[C@@H](CC)CC[C@H]3[C@@H]21.
What is the InChIKey of (8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YRLPYPXIGXGDNU-NKQIZNGNSA-N. The full InChI is InChI=1S/C24H34O2/c1-5-7-15-12-17-13-20(25)21(26)14-24(17,4)19-10-11-23(3)16(6-2)8-9-18(23)22(15)19/h5,10,13,15-16,18,21-22,26H,1,6-9,11-12,14H2,2-4H3/t15?,16-,18-,21?,22-,23+,24-/m0/s1.
What are the key properties of (8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 354.53 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91379815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).