[(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C24H36O5 — CID 22803277

IUPAC[(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@@H](O)C=C1C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C24H36O5/c1-14-11-17-12-18(27)7-10-24(17,13-28-15(2)25)20-8-9-23(4)19(22(14)20)5-6-21(23)29-16(3)26/h12,14,18-22,27H,5-11,13H2,1-4H3/t14-,18-,19+,20+,21+,22+,23+,24-/m1/s1
InChIKeyIBDGOQZTUPGPLV-GLRCTDGWSA-N
MW404.55 g/mol
LogP4.03
Rot. Bonds3

About [(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

[(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 22803277) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID22803277
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@@H](O)C=C1C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C24H36O5/c1-14-11-17-12-18(27)7-10-24(17,13-28-15(2)25)20-8-9-23(4)19(22(14)20)5-6-21(23)29-16(3)26/h12,14,18-22,27H,5-11,13H2,1-4H3/t14-,18-,19+,20+,21+,22+,23+,24-/m1/s1
InChIKeyIBDGOQZTUPGPLV-GLRCTDGWSA-N
XLogP4.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Related Compounds

[(7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-7,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70583457
[(7R,8R,9S,13S,14S,17S)-2-acetyl-3-hydroxy-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 21135696
[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70628871
[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-4,4,13-trimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22294313
[(5R,7R,8S,9S,10R,13S,14R,17R)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124916728
[3,7-dihydroxy-13-methyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 163056301
[(3S,3aS,5aS,5bR,8S,10aR,10bS)-3-acetyloxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl] acetate
CID 10948400
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57104245
(17-acetyloxy-4,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 540983
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765
[(8R,9R,10R,13S,14S)-7-acetyloxy-1,10,13-trimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 56984969
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22806882

Frequently Asked Questions

What is the IUPAC name of [(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 22803277) is [(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OC[C@]12CC[C@@H](O)C=C1C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12.
What is the InChIKey of [(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is IBDGOQZTUPGPLV-GLRCTDGWSA-N. The full InChI is InChI=1S/C24H36O5/c1-14-11-17-12-18(27)7-10-24(17,13-28-15(2)25)20-8-9-23(4)19(22(14)20)5-6-21(23)29-16(3)26/h12,14,18-22,27H,5-11,13H2,1-4H3/t14-,18-,19+,20+,21+,22+,23+,24-/m1/s1.
What are the key properties of [(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
[(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 404.55 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 22803277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).