1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C25H41O5P — CID 99571530

IUPAC1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCCOP(=O)(OCC)[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C25H41O5P/c1-6-29-31(28,30-7-2)22-15-21-19-9-8-17-14-18(27)10-12-24(17,4)20(19)11-13-25(21,5)23(22)16(3)26/h8,18-23,27H,6-7,9-15H2,1-5H3/t18-,19+,20-,21-,22+,23-,24-,25-/m0/s1
InChIKeyPAGAUXDBGHRKRS-DWKSCWABSA-N
MW452.57 g/mol
LogP5.76
Rot. Bonds6

About 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 99571530) has the molecular formula C25H41O5P and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID99571530
Molecular FormulaC25H41O5P
Molecular Weight452.57 g/mol
Exact Mass452.27
IUPAC Name1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCCOP(=O)(OCC)[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C25H41O5P/c1-6-29-31(28,30-7-2)22-15-21-19-9-8-17-14-18(27)10-12-24(17,4)20(19)11-13-25(21,5)23(22)16(3)26/h8,18-23,27H,6-7,9-15H2,1-5H3/t18-,19+,20-,21-,22+,23-,24-,25-/m0/s1
InChIKeyPAGAUXDBGHRKRS-DWKSCWABSA-N
XLogP5.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[(3R,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 99571528
1-[(3S,8S,9S,10R,13S,14S,16S,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 99571531
1-[(3S,8R,9R,10R,13S,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124828752
1-[(3S,8R,9R,10R,13R,14R,16S,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124914885
1-[(3R,8S,9S,10R,13S,14S,16R,17R)-16-(aziridin-1-yl)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 99568289
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-16-[[2-hydroxyethyl(methyl)amino]methyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 100985757
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
1-[(3S,10R,13S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154792924
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
(3S,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 154271815

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 99571530) is 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CCOP(=O)(OCC)[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O.
What is the InChIKey of 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is PAGAUXDBGHRKRS-DWKSCWABSA-N. The full InChI is InChI=1S/C25H41O5P/c1-6-29-31(28,30-7-2)22-15-21-19-9-8-17-14-18(27)10-12-24(17,4)20(19)11-13-25(21,5)23(22)16(3)26/h8,18-23,27H,6-7,9-15H2,1-5H3/t18-,19+,20-,21-,22+,23-,24-,25-/m0/s1.
What are the key properties of 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 452.57 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8S,9S,10R,13S,14S,16R,17S)-16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 99571530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).