methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate

C23H34O5 — CID 124915136

IUPACmethyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C
InChIInChI=1S/C23H34O5/c1-13(24)28-15-9-10-22(2)14(11-15)5-6-16-17-7-8-18(21(26)27-4)23(17,3)12-19(25)20(16)22/h14-18,20H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,20-,22-,23+/m0/s1
InChIKeyJKXQEBJVZBCFGF-BPQQDWBXSA-N
MW390.52 g/mol
LogP3.93
Rot. Bonds2

About methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate

methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 124915136) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID124915136
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C
InChIInChI=1S/C23H34O5/c1-13(24)28-15-9-10-22(2)14(11-15)5-6-16-17-7-8-18(21(26)27-4)23(17,3)12-19(25)20(16)22/h14-18,20H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,20-,22-,23+/m0/s1
InChIKeyJKXQEBJVZBCFGF-BPQQDWBXSA-N
XLogP3.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate 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

[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
[(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897186
[(3R,5S,8S,9S,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566860
methyl (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733144
[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573683
methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 3512487
(2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 99571227
4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 99568259
methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399
methyl (4R)-4-[(3S,5S,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922942
methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate
CID 45044631
[(3S,5S,8R,9R,10S,13S,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915281

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 124915136) is methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate is COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C.
What is the InChIKey of methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is JKXQEBJVZBCFGF-BPQQDWBXSA-N. The full InChI is InChI=1S/C23H34O5/c1-13(24)28-15-9-10-22(2)14(11-15)5-6-16-17-7-8-18(21(26)27-4)23(17,3)12-19(25)20(16)22/h14-18,20H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,20-,22-,23+/m0/s1.
What are the key properties of methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 124915136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).