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

C21H32O3 — CID 141339359

IUPAC[(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CCC[C@H]1[C@@H]1[C@@H](O)C=C3CCCC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C21H32O3/c1-14(22)24-13-21-10-5-7-17(21)19-16(8-11-21)20(2)9-4-3-6-15(20)12-18(19)23/h12,16-19,23H,3-11,13H2,1-2H3/t16-,17-,18-,19+,20-,21-/m0/s1
InChIKeyVODLGPZXJVIJRJ-OLGWUGKESA-N
MW332.48 g/mol
LogP4.24
Rot. Bonds2

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

[(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 141339359) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

Compound Name[(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
PubChem CID141339359
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@@]12CCC[C@H]1[C@@H]1[C@@H](O)C=C3CCCC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C21H32O3/c1-14(22)24-13-21-10-5-7-17(21)19-16(8-11-21)20(2)9-4-3-6-15(20)12-18(19)23/h12,16-19,23H,3-11,13H2,1-2H3/t16-,17-,18-,19+,20-,21-/m0/s1
InChIKeyVODLGPZXJVIJRJ-OLGWUGKESA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(8R,9S,10R,13S,14S,16S)-16-fluoro-7-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 86591134
(7S,8R,9S,10R,13S,14S,16R,17R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 10125620
(7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate
CID 561029
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(8R,9R,10S,13S,14S)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605254
[(3S,7S,8R,9S,10R,13S,14S,16R)-16-acetyloxy-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45092585
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol
CID 90949585

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The IUPAC name of [(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate (CID 141339359) is [(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate.
What is the SMILES notation for [(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The canonical SMILES for [(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate is CC(=O)OC[C@@]12CCC[C@H]1[C@@H]1[C@@H](O)C=C3CCCC[C@]3(C)[C@H]1CC2.
What is the InChIKey of [(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The InChIKey is VODLGPZXJVIJRJ-OLGWUGKESA-N. The full InChI is InChI=1S/C21H32O3/c1-14(22)24-13-21-10-5-7-17(21)19-16(8-11-21)20(2)9-4-3-6-15(20)12-18(19)23/h12,16-19,23H,3-11,13H2,1-2H3/t16-,17-,18-,19+,20-,21-/m0/s1.
What are the key properties of [(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
[(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 332.48 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 141339359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).