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

C24H36O5 — CID 10916485

IUPAC[(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@](C)(O)[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C24H36O5/c1-14(25)28-17-8-10-22(3)16(12-17)13-24(5,27)21-18-6-7-20(29-15(2)26)23(18,4)11-9-19(21)22/h13,17-21,27H,6-12H2,1-5H3/t17-,18-,19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyXZZWQTFWUHSPFN-OPKHLUCYSA-N
MW404.55 g/mol
LogP4.17
Rot. Bonds2

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

[(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10916485) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10916485
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@](C)(O)[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C24H36O5/c1-14(25)28-17-8-10-22(3)16(12-17)13-24(5,27)21-18-6-7-20(29-15(2)26)23(18,4)11-9-19(21)22/h13,17-21,27H,6-12H2,1-5H3/t17-,18-,19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyXZZWQTFWUHSPFN-OPKHLUCYSA-N
XLogP4.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(3S,10R,13S,17S)-17-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate
CID 10206689
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
(3S,7S,8R,9S,10R,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ol
CID 10918647
(3-acetyloxy-3a,5b,10-trimethyl-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluoren-8-yl) acetate
CID 3892665
[(8R,9R,10R,13S,14S)-17-cyclopropyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67896756
[(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10362853
[(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 58872609
[(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 124897789
[(3S,8S,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 124746044
[(3S,8S,9S,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163335533

Frequently Asked Questions

What is the IUPAC name of [(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 10916485) is [(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@](C)(O)[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is XZZWQTFWUHSPFN-OPKHLUCYSA-N. The full InChI is InChI=1S/C24H36O5/c1-14(25)28-17-8-10-22(3)16(12-17)13-24(5,27)21-18-6-7-20(29-15(2)26)23(18,4)11-9-19(21)22/h13,17-21,27H,6-12H2,1-5H3/t17-,18-,19-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of [(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 404.55 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8R,9S,10R,13S,14S,17S)-17-acetyloxy-7-hydroxy-7,10,13-trimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10916485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).