[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C22H36O4 — CID 72699923

IUPAC[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C
InChIInChI=1S/C22H36O4/c1-14(23)26-13-22-11-8-16(24)12-15(22)4-5-17-18-6-7-20(25-3)21(18,2)10-9-19(17)22/h15-20,24H,4-13H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-,22+/m0/s1
InChIKeyPBAHEHHBUIQZHX-RGLWXPGGSA-N
MW364.53 g/mol
LogP3.95
Rot. Bonds3

About [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 72699923) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID72699923
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C
InChIInChI=1S/C22H36O4/c1-14(23)26-13-22-11-8-16(24)12-15(22)4-5-17-18-6-7-20(25-3)21(18,2)10-9-19(17)22/h15-20,24H,4-13H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-,22+/m0/s1
InChIKeyPBAHEHHBUIQZHX-RGLWXPGGSA-N
XLogP3.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3S,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70614778
[(3R,5S,8S,9S,10R,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate;[(3R,5S,8S,9S,10S,11S,13S,14S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-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;[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 159942833
[2-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-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 11617759
[2-[(3R,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-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 125031081
2-[[(5S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]acetic acid
CID 170413356
2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163586986
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15407917
[(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 87516194
2-amino-1-[(8R,9R,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 69048654
2-hydroxy-1-[(3R,5S,9S,14S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251779
2-[2-(2-aminopropyl)hydrazinyl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 122485204
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 72699923) is [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is CO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(COC(C)=O)[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is PBAHEHHBUIQZHX-RGLWXPGGSA-N. The full InChI is InChI=1S/C22H36O4/c1-14(23)26-13-22-11-8-16(24)12-15(22)4-5-17-18-6-7-20(25-3)21(18,2)10-9-19(17)22/h15-20,24H,4-13H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-,22+/m0/s1.
What are the key properties of [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 364.53 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 72699923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).