(3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C25H34O2 — CID 67248602

IUPAC(3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4ccoc4)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H34O2/c1-4-16-13-18-14-19(26)7-10-24(18,2)22-8-11-25(3)20(17-9-12-27-15-17)5-6-21(25)23(16)22/h5,9,12-13,15-16,19,21-23,26H,4,6-8,10-11,14H2,1-3H3/t16?,19-,21-,22-,23-,24-,25+/m0/s1
InChIKeyYZOVEEVLPYCCIZ-QWKPPBSKSA-N
MW366.55 g/mol
LogP6.23
Rot. Bonds2

About (3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67248602) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID67248602
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4ccoc4)=CC[C@H]3[C@H]12
InChIInChI=1S/C25H34O2/c1-4-16-13-18-14-19(26)7-10-24(18,2)22-8-11-25(3)20(17-9-12-27-15-17)5-6-21(25)23(16)22/h5,9,12-13,15-16,19,21-23,26H,4,6-8,10-11,14H2,1-3H3/t16?,19-,21-,22-,23-,24-,25+/m0/s1
InChIKeyYZOVEEVLPYCCIZ-QWKPPBSKSA-N
XLogP6.23
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13-dimethyl-17-morpholin-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226279
(8R,9R,10R,13S,14S)-7-butyl-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224912
2-[(3S,7R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
CID 67225873
3-[(8R,9R,10R,13S,14S)-7-ethyl-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]thiophene
CID 123429029
(3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226154
(3S,7S,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67224418
(3R,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-piperidin-4-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226054
(3S,7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-17-(1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67225877
(8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57312240
(8R,9R,10R,13S,14S)-17-(furan-2-yl)-7,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67226057
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
(8S,9R,10R,13S,14S)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70622313

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67248602) is (3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CCC1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(c4ccoc4)=CC[C@H]3[C@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is YZOVEEVLPYCCIZ-QWKPPBSKSA-N. The full InChI is InChI=1S/C25H34O2/c1-4-16-13-18-14-19(26)7-10-24(18,2)22-8-11-25(3)20(17-9-12-27-15-17)5-6-21(25)23(16)22/h5,9,12-13,15-16,19,21-23,26H,4,6-8,10-11,14H2,1-3H3/t16?,19-,21-,22-,23-,24-,25+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 366.55 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-7-ethyl-17-(furan-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67248602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).