2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate

C24H34O5 — CID 143074467

IUPAC2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate
SMILESCC(=O)OCCC12CCC3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2OC(C)=O
InChIInChI=1S/C24H34O5/c1-15(25)28-13-12-24-11-9-20-19(21(24)6-7-22(24)29-16(2)26)5-4-17-14-18(27)8-10-23(17,20)3/h14,19-22H,4-13H2,1-3H3/t19?,20?,21?,22-,23-,24?/m0/s1
InChIKeyQRWDJPJJGPILDF-XCHPBAGDSA-N
MW402.53 g/mol
LogP4.38
Rot. Bonds4

About 2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate

2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate (PubChem CID 143074467) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate
PubChem CID143074467
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate
SMILESCC(=O)OCCC12CCC3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2OC(C)=O
InChIInChI=1S/C24H34O5/c1-15(25)28-13-12-24-11-9-20-19(21(24)6-7-22(24)29-16(2)26)5-4-17-14-18(27)8-10-23(17,20)3/h14,19-22H,4-13H2,1-3H3/t19?,20?,21?,22-,23-,24?/m0/s1
InChIKeyQRWDJPJJGPILDF-XCHPBAGDSA-N
XLogP4.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl 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

[(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
(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69121351
(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3082761
[(8R,9S,10S,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] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-methylpropanoate
CID 14299663
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54393203
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57176935
[(8R,9S,10R,13S,14S,17S)-15-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 172832245
[2-[(8S,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]-2-hydroxyethyl] acetate
CID 67557517

Frequently Asked Questions

What is the IUPAC name of 2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate?
The IUPAC name of 2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate (CID 143074467) is 2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate.
What is the SMILES notation for 2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate?
The canonical SMILES for 2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate is CC(=O)OCCC12CCC3C(CCC4=CC(=O)CC[C@@]43C)C1CC[C@@H]2OC(C)=O.
What is the InChIKey of 2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate?
The InChIKey is QRWDJPJJGPILDF-XCHPBAGDSA-N. The full InChI is InChI=1S/C24H34O5/c1-15(25)28-13-12-24-11-9-20-19(21(24)6-7-22(24)29-16(2)26)5-4-17-14-18(27)8-10-23(17,20)3/h14,19-22H,4-13H2,1-3H3/t19?,20?,21?,22-,23-,24?/m0/s1.
What are the key properties of 2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate?
2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate has a molecular weight of 402.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10R,17S)-17-acetyloxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl acetate is sourced from PubChem (CID 143074467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).