[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate

C23H28O6 — CID 22296491

IUPAC[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCOc1cc2c(cc1OC(C)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(OC(C)=O)C[C@@H]12
InChIInChI=1S/C23H28O6/c1-12(24)28-20-9-14-5-6-16-15(17(14)10-19(20)27-4)7-8-23(3)18(16)11-21(22(23)26)29-13(2)25/h9-10,15-16,18,21H,5-8,11H2,1-4H3/t15-,16+,18-,21?,23-/m0/s1
InChIKeyTXSQFLFBOJONHM-HORBABPOSA-N
MW400.47 g/mol
LogP3.59
Rot. Bonds3

About [(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate

[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 22296491) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID22296491
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCOc1cc2c(cc1OC(C)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(OC(C)=O)C[C@@H]12
InChIInChI=1S/C23H28O6/c1-12(24)28-20-9-14-5-6-16-15(17(14)10-19(20)27-4)7-8-23(3)18(16)11-21(22(23)26)29-13(2)25/h9-10,15-16,18,21H,5-8,11H2,1-4H3/t15-,16+,18-,21?,23-/m0/s1
InChIKeyTXSQFLFBOJONHM-HORBABPOSA-N
XLogP3.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S)-2-methoxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87849864
[(8R,9S,13S,14S,16S)-3-acetyloxy-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 11811159
[(8R,9S,13S,14S,16S)-1-acetyloxy-3-butoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 54404328
acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142945037
[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
[(8R,9S,13S,14S,16S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 101281747
[(8R,9R,13S,14R,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773035
[(8R,9R,13S,14S,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773034
(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile
CID 67235265
[(8R,9S,13S,14S)-13-methyl-17-oxo-3-(2,2,2-trifluoroacetyl)oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] 2,2,2-trifluoroacetate
CID 22296069
[(8R,9S,13S)-3-acetyloxy-2-methoxy-13-methyl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11326531
[(8R,9S,13S,14S,16R)-16-chloro-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 70614380

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate (CID 22296491) is [(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate is COc1cc2c(cc1OC(C)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(OC(C)=O)C[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is TXSQFLFBOJONHM-HORBABPOSA-N. The full InChI is InChI=1S/C23H28O6/c1-12(24)28-20-9-14-5-6-16-15(17(14)10-19(20)27-4)7-8-23(3)18(16)11-21(22(23)26)29-13(2)25/h9-10,15-16,18,21H,5-8,11H2,1-4H3/t15-,16+,18-,21?,23-/m0/s1.
What are the key properties of [(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate?
[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 400.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 22296491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).