(5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C27H45O4P — CID 58855784

IUPAC(5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCCOP(=O)(/C=C/[C@@H](C)[C@H]1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C)OCC
InChIInChI=1S/C27H45O4P/c1-6-30-32(29,31-7-2)17-14-19(3)23-10-11-24-22-9-8-20-18-21(28)12-15-26(20,4)25(22)13-16-27(23,24)5/h14,17,19-20,22-25H,6-13,15-16,18H2,1-5H3/b17-14+/t19-,20+,22?,23-,24?,25?,26+,27-/m1/s1
InChIKeyBHHLAXNYXRJYEB-JECVVRCMSA-N
MW464.63 g/mol
LogP7.63
Rot. Bonds7

About (5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 58855784) has the molecular formula C27H45O4P and a molecular weight of 464.63 g/mol. Its IUPAC name is (5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID58855784
Molecular FormulaC27H45O4P
Molecular Weight464.63 g/mol
Exact Mass464.31
IUPAC Name(5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCCOP(=O)(/C=C/[C@@H](C)[C@H]1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C)OCC
InChIInChI=1S/C27H45O4P/c1-6-30-32(29,31-7-2)17-14-19(3)23-10-11-24-22-9-8-20-18-21(28)12-15-26(20,4)25(22)13-16-27(23,24)5/h14,17,19-20,22-25H,6-13,15-16,18H2,1-5H3/b17-14+/t19-,20+,22?,23-,24?,25?,26+,27-/m1/s1
InChIKeyBHHLAXNYXRJYEB-JECVVRCMSA-N
XLogP7.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

ethyl (E,4R)-4-[(10S,13R,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]pent-2-enoate
CID 166916577
(5S,8S,9R,10S,13R,14R,17S)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125035826
(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118905300
(5S,8R,9S,10S,13R,14S,17R)-17-butan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70537404
(5R,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 86289620
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699
(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 155798002
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(2S)-2-[(5S,8R,9S,10S,13S,14S,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]propanoic acid;hydrate
CID 139055919
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
methyl 4-[(5R,10S,13R)-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 18869233

Frequently Asked Questions

What is the IUPAC name of (5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 58855784) is (5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CCOP(=O)(/C=C/[C@@H](C)[C@H]1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C)OCC.
What is the InChIKey of (5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BHHLAXNYXRJYEB-JECVVRCMSA-N. The full InChI is InChI=1S/C27H45O4P/c1-6-30-32(29,31-7-2)17-14-19(3)23-10-11-24-22-9-8-20-18-21(28)12-15-26(20,4)25(22)13-16-27(23,24)5/h14,17,19-20,22-25H,6-13,15-16,18H2,1-5H3/b17-14+/t19-,20+,22?,23-,24?,25?,26+,27-/m1/s1.
What are the key properties of (5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 464.63 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S,13R,17R)-17-[(E,2S)-4-diethoxyphosphorylbut-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58855784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).