[(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C23H35NO4 — CID 15541547

IUPAC[(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)N[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C23H35NO4/c1-13(25)24-20-12-19-17-6-5-15-11-16(28-14(2)26)7-9-22(15,3)18(17)8-10-23(19,4)21(20)27/h15-20H,5-12H2,1-4H3,(H,24,25)/t15-,16-,17+,18-,19-,20-,22-,23-/m0/s1
InChIKeyAJJWEOLAELAJIZ-MBHITDIOSA-N
MW389.54 g/mol
LogP3.64
Rot. Bonds2

About [(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 15541547) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID15541547
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)N[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C23H35NO4/c1-13(25)24-20-12-19-17-6-5-15-11-16(28-14(2)26)7-9-22(15,3)18(17)8-10-23(19,4)21(20)27/h15-20H,5-12H2,1-4H3,(H,24,25)/t15-,16-,17+,18-,19-,20-,22-,23-/m0/s1
InChIKeyAJJWEOLAELAJIZ-MBHITDIOSA-N
XLogP3.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[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,5R,8R,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029823
[(3S,5R,8S,9R,10S,13S,14S,16R)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029822
[10,13-dimethyl-17-oxo-16-(2,2,2-trifluoroethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 5126317
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9R,10S,13S,14R,16R)-10,13-dimethyl-17-oxo-16-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124899075
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
(4a,6a,8-trimethyl-7-oxo-2,3,4,4b,5,6,10,10a,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl) acetate
CID 557725
[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192
[(3S,5R,8R,9S,10S,13R,14R)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868208
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 15541547) is [(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)N[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is AJJWEOLAELAJIZ-MBHITDIOSA-N. The full InChI is InChI=1S/C23H35NO4/c1-13(25)24-20-12-19-17-6-5-15-11-16(28-14(2)26)7-9-22(15,3)18(17)8-10-23(19,4)21(20)27/h15-20H,5-12H2,1-4H3,(H,24,25)/t15-,16-,17+,18-,19-,20-,22-,23-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 389.54 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,16S)-16-acetamido-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 15541547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).