ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one

C25H44O2 — CID 171642833

IUPACethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC.COCC[C@@H](C)C1CCC2[C@@H]3CC[C@@H]4CC(=O)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C23H38O2.C2H6/c1-15(11-13-25-3)21-8-9-22-20-6-4-16-14-17(24)5-7-18(16)19(20)10-12-23(21,22)2;1-2/h15-16,18-22H,4-14H2,1-3H3;1-2H3/t15-,16-,18+,19?,20-,21?,22?,23-;/m1./s1
InChIKeyQUZUSZAAZAKRTM-IUKLSDDVSA-N
MW376.63 g/mol
LogP6.52
Rot. Bonds4

About ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one

ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 171642833) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Nameethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID171642833
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Nameethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC.COCC[C@@H](C)C1CCC2[C@@H]3CC[C@@H]4CC(=O)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C23H38O2.C2H6/c1-15(11-13-25-3)21-8-9-22-20-6-4-16-14-17(24)5-7-18(16)19(20)10-12-23(21,22)2;1-2/h15-16,18-22H,4-14H2,1-3H3;1-2H3/t15-,16-,18+,19?,20-,21?,22?,23-;/m1./s1
InChIKeyQUZUSZAAZAKRTM-IUKLSDDVSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 144728554
(5R,8R,10S,13R)-17-(3-methoxypropyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 171643150
(5S,8R,9R,10S,13R,14S,17S)-13,17-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54770094
17-[(2R)-4-methoxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;yttrium;hydrate
CID 178033823
(5S,8S,9R,10R,13S,14S,17R)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124911649
(8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18647774
methyl (4R)-4-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 139401253
ethane;methyl (4R)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266335
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118133611
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814

Frequently Asked Questions

What is the IUPAC name of ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 171642833) is ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one is CC.COCC[C@@H](C)C1CCC2[C@@H]3CC[C@@H]4CC(=O)CC[C@@H]4C3CC[C@@]21C.
What is the InChIKey of ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is QUZUSZAAZAKRTM-IUKLSDDVSA-N. The full InChI is InChI=1S/C23H38O2.C2H6/c1-15(11-13-25-3)21-8-9-22-20-6-4-16-14-17(24)5-7-18(16)19(20)10-12-23(21,22)2;1-2/h15-16,18-22H,4-14H2,1-3H3;1-2H3/t15-,16-,18+,19?,20-,21?,22?,23-;/m1./s1.
What are the key properties of ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 376.63 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5R,8R,10S,13R)-17-[(2R)-4-methoxybutan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 171642833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).