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

C21H32O2 — CID 154085877

IUPAC[(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@H]12
InChIInChI=1S/C21H32O2/c1-14(22)23-18-10-13-20(2)12-9-17-16(19(18)20)8-7-15-6-4-5-11-21(15,17)3/h6,16-19H,4-5,7-13H2,1-3H3/t16-,17+,18?,19-,20-,21+/m1/s1
InChIKeyKFJKSQQNIILGQF-YMDVZJETSA-N
MW316.49 g/mol
LogP5.27
Rot. Bonds1

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

[(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate (PubChem CID 154085877) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is [(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
PubChem CID154085877
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name[(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@H]12
InChIInChI=1S/C21H32O2/c1-14(22)23-18-10-13-20(2)12-9-17-16(19(18)20)8-7-15-6-4-5-11-21(15,17)3/h6,16-19H,4-5,7-13H2,1-3H3/t16-,17+,18?,19-,20-,21+/m1/s1
InChIKeyKFJKSQQNIILGQF-YMDVZJETSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

[(8R,9S,10R,13R,14S)-15,15-diacetyloxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 154232005
1-[(8R,9S,10R,13R,14S)-15,15-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 154216845
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
(8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 25112725
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67024803
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 152652399
(8S,9S,10R,13S,14R)-10-methyl-1,2,3,6,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 141221987
[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 14777455
[(6R)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 23644996
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 163840860
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one
CID 154288346
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate?
The IUPAC name of [(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate (CID 154085877) is [(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate is CC(=O)OC1CC[C@@]2(C)CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@H]12.
What is the InChIKey of [(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate?
The InChIKey is KFJKSQQNIILGQF-YMDVZJETSA-N. The full InChI is InChI=1S/C21H32O2/c1-14(22)23-18-10-13-20(2)12-9-17-16(19(18)20)8-7-15-6-4-5-11-21(15,17)3/h6,16-19H,4-5,7-13H2,1-3H3/t16-,17+,18?,19-,20-,21+/m1/s1.
What are the key properties of [(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate?
[(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate has a molecular weight of 316.49 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate is sourced from PubChem (CID 154085877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).