[(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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

C25H37BrO5 — CID 125029932

IUPAC[(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)[C@H](Br)[C@@]2(C)[C@@H]3CC[C@H]2[C@H](C)OC(C)=O)C1
InChIInChI=1S/C25H37BrO5/c1-13(30-14(2)27)19-8-9-20-18-7-6-16-12-17(31-15(3)28)10-11-24(16,4)21(18)22(29)23(26)25(19,20)5/h13,16-21,23H,6-12H2,1-5H3/t13-,16-,17+,18+,19-,20+,21-,23-,24-,25+/m0/s1
InChIKeyAADCNQYPXUSRGN-BITSKVPHSA-N
MW497.47 g/mol
LogP5.08
Rot. Bonds3

About [(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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

[(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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 (PubChem CID 125029932) has the molecular formula C25H37BrO5 and a molecular weight of 497.47 g/mol. Its IUPAC name is [(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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.

Molecular Properties

Compound Name[(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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
PubChem CID125029932
Molecular FormulaC25H37BrO5
Molecular Weight497.47 g/mol
Exact Mass496.18
IUPAC Name[(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)[C@H](Br)[C@@]2(C)[C@@H]3CC[C@H]2[C@H](C)OC(C)=O)C1
InChIInChI=1S/C25H37BrO5/c1-13(30-14(2)27)19-8-9-20-18-7-6-16-12-17(31-15(3)28)10-11-24(16,4)21(18)22(29)23(26)25(19,20)5/h13,16-21,23H,6-12H2,1-5H3/t13-,16-,17+,18+,19-,20+,21-,23-,24-,25+/m0/s1
InChIKeyAADCNQYPXUSRGN-BITSKVPHSA-N
XLogP5.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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 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,5S,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-11-hydroxy-10,11,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573437
[(3R,5S,8R,9S,10S,11S,13R,14S,17S)-17-[(1S)-1-acetyloxyethyl]-11-hydroxy-10,11,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125032236
(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
[(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,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-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 125034944
[17-(1-acetyloxyethyl)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 632181
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
[(3R,5R,8R,9S,10S,12S,13S,14S)-12-acetyloxy-17-(1-hydroxyethyl)-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 10387436
[(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
[(3R,5S,8R,9R,10R,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-9-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030119
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-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 125029827
[(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 [(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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?
The IUPAC name of [(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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 125029932) is [(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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.
What is the SMILES notation for [(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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?
The canonical SMILES for [(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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 is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)[C@H](Br)[C@@]2(C)[C@@H]3CC[C@H]2[C@H](C)OC(C)=O)C1.
What is the InChIKey of [(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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?
The InChIKey is AADCNQYPXUSRGN-BITSKVPHSA-N. The full InChI is InChI=1S/C25H37BrO5/c1-13(30-14(2)27)19-8-9-20-18-7-6-16-12-17(31-15(3)28)10-11-24(16,4)21(18)22(29)23(26)25(19,20)5/h13,16-21,23H,6-12H2,1-5H3/t13-,16-,17+,18+,19-,20+,21-,23-,24-,25+/m0/s1.
What are the key properties of [(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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?
[(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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 has a molecular weight of 497.47 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9R,10S,12R,13S,14R,17R)-17-[(1S)-1-acetyloxyethyl]-12-bromo-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 is sourced from PubChem (CID 125029932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).