[2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C25H37O9P — CID 99568860

IUPAC[2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H37O9P/c1-15(26)32-14-22(28)25(33-16(2)27)12-9-21-19-6-5-17-13-18(34-35(29,30)31)7-10-23(17,3)20(19)8-11-24(21,25)4/h5,18-21H,6-14H2,1-4H3,(H2,29,30,31)/t18-,19-,20+,21+,23+,24+,25+/m1/s1
InChIKeyRUEZRUSCFUKLOZ-DEUQAICHSA-N
MW512.54 g/mol
LogP3.86
Rot. Bonds6

About [2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 99568860) has the molecular formula C25H37O9P and a molecular weight of 512.54 g/mol. Its IUPAC name is [2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID99568860
Molecular FormulaC25H37O9P
Molecular Weight512.54 g/mol
Exact Mass512.22
IUPAC Name[2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C25H37O9P/c1-15(26)32-14-22(28)25(33-16(2)27)12-9-21-19-6-5-17-13-18(34-35(29,30)31)7-10-23(17,3)20(19)8-11-24(21,25)4/h5,18-21H,6-14H2,1-4H3,(H2,29,30,31)/t18-,19-,20+,21+,23+,24+,25+/m1/s1
InChIKeyRUEZRUSCFUKLOZ-DEUQAICHSA-N
XLogP3.86
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99568901
[(3R,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915141
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 18531004
[(3R,8R,9R,10R,13R,14R,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125034636
[2-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3106526
[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70516970
(17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate;sulfuric acid
CID 70268624
[(8R,9S,10R,13S,14S,17R)-17-bromo-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91146888
[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7091660
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
[2-[(1R,2S,6S,7S,10S,11R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-2-oxoethyl] acetate
CID 87976001

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 99568860) is [2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is RUEZRUSCFUKLOZ-DEUQAICHSA-N. The full InChI is InChI=1S/C25H37O9P/c1-15(26)32-14-22(28)25(33-16(2)27)12-9-21-19-6-5-17-13-18(34-35(29,30)31)7-10-23(17,3)20(19)8-11-24(21,25)4/h5,18-21H,6-14H2,1-4H3,(H2,29,30,31)/t18-,19-,20+,21+,23+,24+,25+/m1/s1.
What are the key properties of [2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 512.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 99568860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).