[(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane

C30H53OP — CID 135299208

IUPAC[(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane
SMILESCC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@H]3C(OP)C[C@@H]4C[C@@H](C)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C30H53OP/c1-8-22(19(2)3)10-9-21(5)24-11-12-25-28-26(14-16-30(24,25)7)29(6)15-13-20(4)17-23(29)18-27(28)31-32/h9-10,19-28H,8,11-18,32H2,1-7H3/b10-9+/t20-,21+,22+,23-,24+,25?,26?,27?,28-,29-,30+/m0/s1
InChIKeyYBQZSCWXXZZOIV-TXGHTLOOSA-N
MW460.73 g/mol
LogP8.94
Rot. Bonds6

About [(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane

[(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane (PubChem CID 135299208) has the molecular formula C30H53OP and a molecular weight of 460.73 g/mol. Its IUPAC name is [(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane.

Molecular Properties

Compound Name[(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane
PubChem CID135299208
Molecular FormulaC30H53OP
Molecular Weight460.73 g/mol
Exact Mass460.38
IUPAC Name[(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane
SMILESCC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@H]3C(OP)C[C@@H]4C[C@@H](C)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C30H53OP/c1-8-22(19(2)3)10-9-21(5)24-11-12-25-28-26(14-16-30(24,25)7)29(6)15-13-20(4)17-23(29)18-27(28)31-32/h9-10,19-28H,8,11-18,32H2,1-7H3/b10-9+/t20-,21+,22+,23-,24+,25?,26?,27?,28-,29-,30+/m0/s1
InChIKeyYBQZSCWXXZZOIV-TXGHTLOOSA-N
XLogP8.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.73
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane with MolForge

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Related Compounds

[(3S,5S,8R,10S,13R,17R)-7-acetyloxy-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 126582688
(3S,5R,10S,13R,17R)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 158665513
[(5S,8R,10S,13R,17R)-17-[(2R)-butan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane;(5S,8R,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 161051926
17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 633941
(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124901695
(3S,10S,13R)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70888006
(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163001940
(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
ethane;17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-methylpropane;propane
CID 142022515
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162928945
(3S,4S,5S,10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162869715
(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 90138955

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane?
The IUPAC name of [(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane (CID 135299208) is [(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane.
What is the SMILES notation for [(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane?
The canonical SMILES for [(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane is CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2[C@@H]3C(OP)C[C@@H]4C[C@@H](C)CC[C@]4(C)C3CC[C@@]21C)C(C)C.
What is the InChIKey of [(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane?
The InChIKey is YBQZSCWXXZZOIV-TXGHTLOOSA-N. The full InChI is InChI=1S/C30H53OP/c1-8-22(19(2)3)10-9-21(5)24-11-12-25-28-26(14-16-30(24,25)7)29(6)15-13-20(4)17-23(29)18-27(28)31-32/h9-10,19-28H,8,11-18,32H2,1-7H3/b10-9+/t20-,21+,22+,23-,24+,25?,26?,27?,28-,29-,30+/m0/s1.
What are the key properties of [(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane?
[(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane has a molecular weight of 460.73 g/mol, XLogP of 8.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxyphosphane is sourced from PubChem (CID 135299208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).