(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane

C46H78O3 — CID 163844718

IUPAC(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane
SMILESC.C.C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)C3=CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C22H36O2.C22H34O.2CH4/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4;1-5-15-7-9-18-17-8-6-16-14-20(2,23)12-13-22(16,4)19(17)10-11-21(15,18)3;;/h9,14-18,23-24H,5-8,10-13H2,1-4H3;5,10,16-18,23H,6-9,11-14H2,1-4H3;2*1H4/b;15-5-;;/t14?,15-,16+,17-,18+,20-,21+,22-;16-,17+,18+,20-,21-,22+;;/m11../s1
InChIKeyOPCWQENEADBZII-WUSDAHOBSA-N
MW679.13 g/mol
LogP11.62
Rot. Bonds1

About (3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane

(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane (PubChem CID 163844718) has the molecular formula C46H78O3 and a molecular weight of 679.13 g/mol. Its IUPAC name is (3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane.

Molecular Properties

Compound Name(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane
PubChem CID163844718
Molecular FormulaC46H78O3
Molecular Weight679.13 g/mol
Exact Mass678.60
IUPAC Name(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane
SMILESC.C.C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)C3=CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C22H36O2.C22H34O.2CH4/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4;1-5-15-7-9-18-17-8-6-16-14-20(2,23)12-13-22(16,4)19(17)10-11-21(15,18)3;;/h9,14-18,23-24H,5-8,10-13H2,1-4H3;5,10,16-18,23H,6-9,11-14H2,1-4H3;2*1H4/b;15-5-;;/t14?,15-,16+,17-,18+,20-,21+,22-;16-,17+,18+,20-,21-,22+;;/m11../s1
InChIKeyOPCWQENEADBZII-WUSDAHOBSA-N
XLogP11.62
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.13
LogP ≤ 511.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane with MolForge

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Related Compounds

(3R,5S,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146522397
(3S,10S,14S)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167490480
(4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 167490049
1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile
CID 167490260
(3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 123878032
(3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 168939492
ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 163934304
1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethanone
CID 163701967
(3S,5S,8S,10S,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R,5S)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167490257
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134179920
acetylene;bromo-ethyl-triphenyl-λ5-phosphane;dimethylphosphane;(3R,5S,7R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,7R,8R,9S,10S,13S,14S)-3-hydroxy-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;methane
CID 163678181
[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 161300483

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane?
The IUPAC name of (3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane (CID 163844718) is (3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane.
What is the SMILES notation for (3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane?
The canonical SMILES for (3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane is C.C.C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)C3=CC[C@]12C.CC(O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of (3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane?
The InChIKey is OPCWQENEADBZII-WUSDAHOBSA-N. The full InChI is InChI=1S/C22H36O2.C22H34O.2CH4/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4;1-5-15-7-9-18-17-8-6-16-14-20(2,23)12-13-22(16,4)19(17)10-11-21(15,18)3;;/h9,14-18,23-24H,5-8,10-13H2,1-4H3;5,10,16-18,23H,6-9,11-14H2,1-4H3;2*1H4/b;15-5-;;/t14?,15-,16+,17-,18+,20-,21+,22-;16-,17+,18+,20-,21-,22+;;/m11../s1.
What are the key properties of (3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane?
(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane has a molecular weight of 679.13 g/mol, XLogP of 11.62, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-3,10,13-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5R,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane is sourced from PubChem (CID 163844718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).