[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate

C23H33O5P — CID 11069835

IUPAC[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H33O5P/c1-5-26-29(25,27-6-2)28-21-10-9-19-18-8-7-16-15-17(24)11-13-22(16,3)20(18)12-14-23(19,21)4/h10-11,13,15,18-20H,5-9,12,14H2,1-4H3/t18-,19-,20-,22-,23-/m0/s1
InChIKeyDFZCMIXUJBORNO-CWMMHYCISA-N
MW420.49 g/mol
LogP5.99
Rot. Bonds6

About [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate

[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate (PubChem CID 11069835) has the molecular formula C23H33O5P and a molecular weight of 420.49 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate
PubChem CID11069835
Molecular FormulaC23H33O5P
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H33O5P/c1-5-26-29(25,27-6-2)28-21-10-9-19-18-8-7-16-15-17(24)11-13-22(16,3)20(18)12-14-23(19,21)4/h10-11,13,15,18-20H,5-9,12,14H2,1-4H3/t18-,19-,20-,22-,23-/m0/s1
InChIKeyDFZCMIXUJBORNO-CWMMHYCISA-N
XLogP5.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(2-phenoxyacetyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 57226389
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 10247835
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
[(10R,13S,17S)-17-ethyl-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-propan-2-ylcarbamate
CID 68718098
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8R,9S,10R,13S,14S,16R,17R)-16,17-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 122228219
but-1-ene;ethane;10,13,17,17-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 164574355
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 71314189
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 141374104

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate?
The IUPAC name of [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate (CID 11069835) is [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate.
What is the SMILES notation for [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate?
The canonical SMILES for [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate is CCOP(=O)(OCC)OC1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate?
The InChIKey is DFZCMIXUJBORNO-CWMMHYCISA-N. The full InChI is InChI=1S/C23H33O5P/c1-5-26-29(25,27-6-2)28-21-10-9-19-18-8-7-16-15-17(24)11-13-22(16,3)20(18)12-14-23(19,21)4/h10-11,13,15,18-20H,5-9,12,14H2,1-4H3/t18-,19-,20-,22-,23-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate?
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate has a molecular weight of 420.49 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] diethyl phosphate is sourced from PubChem (CID 11069835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).