[(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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

C30H50O3 — CID 125031246

IUPAC[(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2[C@H](O)C[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1
InChIInChI=1S/C30H50O3/c1-18(2)19(3)8-9-20(4)25-12-13-26-24-11-10-22-16-23(33-21(5)31)14-15-29(22,6)28(24)27(32)17-30(25,26)7/h8-9,18-20,22-28,32H,10-17H2,1-7H3/b9-8+/t19-,20+,22-,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1
InChIKeyMYTBRYDTPUQNOA-GIJRANQESA-N
MW458.73 g/mol
LogP7.03
Rot. Bonds5

About [(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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

[(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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 (PubChem CID 125031246) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is [(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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.

Molecular Properties

Compound Name[(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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
PubChem CID125031246
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name[(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2[C@H](O)C[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1
InChIInChI=1S/C30H50O3/c1-18(2)19(3)8-9-20(4)25-12-13-26-24-11-10-22-16-23(33-21(5)31)14-15-29(22,6)28(24)27(32)17-30(25,26)7/h8-9,18-20,22-28,32H,10-17H2,1-7H3/b9-8+/t19-,20+,22-,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1
InChIKeyMYTBRYDTPUQNOA-GIJRANQESA-N
XLogP7.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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 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,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163188260
methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,13R,14R,17S)-3-acetyloxy-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030299
[(8S,9S,10S,13S,14S,17S)-11-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 22295968
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-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 162928945
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(E)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-3-en-2-yl]-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 102480013
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373528
[17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169180102
[(3R,5S,8R,9R,10S,11R,13S,14R,17S)-11-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-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 125035903
[(3S,8R,9R,10R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125036681
methyl (4S)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,17R)-3,11-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99601374
[(3R,5R,8R,9R,10S,13R,14S,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7,11-dioxo-2,3,4,5,6,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029441
[(3S,5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-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 22211668

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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?
The IUPAC name of [(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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 125031246) is [(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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.
What is the SMILES notation for [(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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?
The canonical SMILES for [(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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 is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2[C@H](O)C[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C1.
What is the InChIKey of [(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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?
The InChIKey is MYTBRYDTPUQNOA-GIJRANQESA-N. The full InChI is InChI=1S/C30H50O3/c1-18(2)19(3)8-9-20(4)25-12-13-26-24-11-10-22-16-23(33-21(5)31)14-15-29(22,6)28(24)27(32)17-30(25,26)7/h8-9,18-20,22-28,32H,10-17H2,1-7H3/b9-8+/t19-,20+,22-,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1.
What are the key properties of [(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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?
[(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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 has a molecular weight of 458.73 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-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 is sourced from PubChem (CID 125031246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).