[(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C23H32O5 — CID 10362853

IUPAC[(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C=O)C(=CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H32O5/c1-14(25)27-17-8-11-23(13-24)16(12-17)4-5-18-19-6-7-21(28-15(2)26)22(19,3)10-9-20(18)23/h4,13,17-21H,5-12H2,1-3H3/t17-,18-,19-,20-,21-,22-,23+/m0/s1
InChIKeyVZZVDHGDRPQCMC-HXWZHSPTSA-N
MW388.50 g/mol
LogP3.99
Rot. Bonds3

About [(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10362853) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10362853
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C=O)C(=CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H32O5/c1-14(25)27-17-8-11-23(13-24)16(12-17)4-5-18-19-6-7-21(28-15(2)26)22(19,3)10-9-20(18)23/h4,13,17-21H,5-12H2,1-3H3/t17-,18-,19-,20-,21-,22-,23+/m0/s1
InChIKeyVZZVDHGDRPQCMC-HXWZHSPTSA-N
XLogP3.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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

[(3S,10S,13S,17S)-17-acetyloxy-13-methyl-10-[(Z)-prop-1-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 58872609
(10-formyl-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 143055341
[(3S,8S,9S,10S,13S,14S,17S)-3-fluoro-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 101288230
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(8S,9R,10R,13S,14S)-1,3-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57242124
[(8R,9R,10R,13S,14S)-17-cyclopropyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67896756
[(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 124897789
[(3S,8S,9S,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163335533
[(3S,8S,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 124746044
[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572891
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10362853) is [(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C=O)C(=CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is VZZVDHGDRPQCMC-HXWZHSPTSA-N. The full InChI is InChI=1S/C23H32O5/c1-14(25)27-17-8-11-23(13-24)16(12-17)4-5-18-19-6-7-21(28-15(2)26)22(19,3)10-9-20(18)23/h4,13,17-21H,5-12H2,1-3H3/t17-,18-,19-,20-,21-,22-,23+/m0/s1.
What are the key properties of [(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 388.50 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10S,13S,14S,17S)-17-acetyloxy-10-formyl-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10362853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).