[(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate

C24H36O6 — CID 70355356

IUPAC[(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C1
InChIInChI=1S/C24H36O6/c1-13(26)29-16-5-7-17-15(10-16)4-6-18-19-8-9-20(21(28)12-25)24(19,3)11-22(23(17)18)30-14(2)27/h15-20,22-23,25H,4-12H2,1-3H3/t15-,16+,17+,18+,19+,20-,22-,23-,24+/m1/s1
InChIKeyPSAWIMOCKCUSPT-CDEXCWPJSA-N
MW420.55 g/mol
LogP3.29
Rot. Bonds4

About [(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 70355356) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID70355356
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C1
InChIInChI=1S/C24H36O6/c1-13(26)29-16-5-7-17-15(10-16)4-6-18-19-8-9-20(21(28)12-25)24(19,3)11-22(23(17)18)30-14(2)27/h15-20,22-23,25H,4-12H2,1-3H3/t15-,16+,17+,18+,19+,20-,22-,23-,24+/m1/s1
InChIKeyPSAWIMOCKCUSPT-CDEXCWPJSA-N
XLogP3.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[17-(2-hydroxyacetyl)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 118159865
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 118186233
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
[(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59964309
[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99571723
[2-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029952
[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163057479
[(3S,5R,8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70355733
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944035
(2S,3S,4S,5R)-6-[2-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-diacetyloxy-9-fluoro-13-methyl-2,3,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 70355311
[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4,4,4-trifluorobutanoyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574938
1-[2-[(3R,5R,8S,9R,10S,11R,13S,14S,17S)-3-hydroxy-11-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 162697827

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 70355356) is [(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@H](CC[C@@H]3[C@@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PSAWIMOCKCUSPT-CDEXCWPJSA-N. The full InChI is InChI=1S/C24H36O6/c1-13(26)29-16-5-7-17-15(10-16)4-6-18-19-8-9-20(21(28)12-25)24(19,3)11-22(23(17)18)30-14(2)27/h15-20,22-23,25H,4-12H2,1-3H3/t15-,16+,17+,18+,19+,20-,22-,23-,24+/m1/s1.
What are the key properties of [(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 420.55 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 70355356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).