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

C23H32O4 — CID 69163622

IUPAC[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]12
InChIInChI=1S/C23H32O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h9,13,18-21H,5-8,10-12H2,1-4H3/t18-,19-,20-,21?,22-,23-/m0/s1
InChIKeyBHBZEDXYAXMCOT-RBPVENJLSA-N
MW372.51 g/mol
LogP4.94
Rot. Bonds2

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

[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 69163622) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID69163622
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]12
InChIInChI=1S/C23H32O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h9,13,18-21H,5-8,10-12H2,1-4H3/t18-,19-,20-,21?,22-,23-/m0/s1
InChIKeyBHBZEDXYAXMCOT-RBPVENJLSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15125810
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
[(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
methyl (8S,9S,10S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate
CID 99574296
[(8R,9S,10R,13S,14S)-4-bromo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213182
[(8S,9R,10R,13S,14R,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11911380
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10925993

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 69163622) is [(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is BHBZEDXYAXMCOT-RBPVENJLSA-N. The full InChI is InChI=1S/C23H32O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h9,13,18-21H,5-8,10-12H2,1-4H3/t18-,19-,20-,21?,22-,23-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 372.51 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 69163622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).