2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol

C23H33O3P — CID 59965908

IUPAC2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol
SMILESCC1Cc2cc(OP)ccc2C2CCC3(C)/C(=C/COCCO)CCC3C12
InChIInChI=1S/C23H33O3P/c1-15-13-16-14-18(26-27)4-5-19(16)20-7-9-23(2)17(8-11-25-12-10-24)3-6-21(23)22(15)20/h4-5,8,14-15,20-22,24H,3,6-7,9-13,27H2,1-2H3/b17-8+
InChIKeyGCMNNVKKRUELBO-CAOOACKPSA-N
MW388.49 g/mol
LogP4.89
Rot. Bonds5

About 2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol

2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol (PubChem CID 59965908) has the molecular formula C23H33O3P and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol.

Molecular Properties

Compound Name2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol
PubChem CID59965908
Molecular FormulaC23H33O3P
Molecular Weight388.49 g/mol
Exact Mass388.22
IUPAC Name2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol
SMILESCC1Cc2cc(OP)ccc2C2CCC3(C)/C(=C/COCCO)CCC3C12
InChIInChI=1S/C23H33O3P/c1-15-13-16-14-18(26-27)4-5-19(16)20-7-9-23(2)17(8-11-25-12-10-24)3-6-21(23)22(15)20/h4-5,8,14-15,20-22,24H,3,6-7,9-13,27H2,1-2H3/b17-8+
InChIKeyGCMNNVKKRUELBO-CAOOACKPSA-N
XLogP4.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol with MolForge

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Related Compounds

2-[2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol
CID 90745131
(7R,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 10293362
(7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11467286
(7R,8S,9S,13S,14S)-17-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 91268692
(17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 23383247
(17E)-17-[2-[2-(diethylamino)ethylamino]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 54751279
1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one
CID 10179711
(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 139263490
(7R,8R,9S,13S,14S)-7-(3-hydroxypropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90966509
(7R,8S,9S,13R,14R,16S)-3-methoxy-7,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 141064216
2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol
CID 66959715
(17E)-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 66959776

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol?
The IUPAC name of 2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol (CID 59965908) is 2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol.
What is the SMILES notation for 2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol?
The canonical SMILES for 2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol is CC1Cc2cc(OP)ccc2C2CCC3(C)/C(=C/COCCO)CCC3C12.
What is the InChIKey of 2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol?
The InChIKey is GCMNNVKKRUELBO-CAOOACKPSA-N. The full InChI is InChI=1S/C23H33O3P/c1-15-13-16-14-18(26-27)4-5-19(16)20-7-9-23(2)17(8-11-25-12-10-24)3-6-21(23)22(15)20/h4-5,8,14-15,20-22,24H,3,6-7,9-13,27H2,1-2H3/b17-8+.
What are the key properties of 2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol?
2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol has a molecular weight of 388.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(7R)-7,13-dimethyl-3-phosphanyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethoxy]ethanol is sourced from PubChem (CID 59965908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).