[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C21H28O3 — CID 11198244

IUPAC[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C21H28O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,8,10,15-18H,5-7,9,11-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKeyIORRYTTUPFSMSX-ZKHIMWLXSA-N
MW328.45 g/mol
LogP4.23
Rot. Bonds1

About [(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11198244) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11198244
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C21H28O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,8,10,15-18H,5-7,9,11-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKeyIORRYTTUPFSMSX-ZKHIMWLXSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154112495
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane
CID 160531364
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 2,2,3,3,3-pentafluoropropanoate
CID 91740074
[(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11895644
[(3R,8S,9R,10S,13S,14R)-10-(hydroxyiminomethyl)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 129438920
(3S,8R,9S,10R,13S,14S)-3-acetyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 40551375
[(3S,8S,9S,10S,13S,14S)-10-(iodomethyl)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 14444813
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 158656150
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71187748
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67639981

Frequently Asked Questions

What is the IUPAC name of [(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 11198244) is [(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1C=C[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of [(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is IORRYTTUPFSMSX-ZKHIMWLXSA-N. The full InChI is InChI=1S/C21H28O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,8,10,15-18H,5-7,9,11-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1.
What are the key properties of [(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 328.45 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11198244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).