[(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

C25H40O5 — CID 10387436

IUPAC[(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
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)C(C(C)O)CC[C@@H]32)C1
InChIInChI=1S/C25H40O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h14,17-23,26H,6-13H2,1-5H3/t14?,17-,18-,19+,20?,21+,22+,23+,24+,25-/m1/s1
InChIKeyROWWSIJVGBGEGC-PMUIPZTPSA-N
MW420.59 g/mol
LogP4.50
Rot. Bonds3

About [(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

[(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 (PubChem CID 10387436) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10387436
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)C(C(C)O)CC[C@@H]32)C1
InChIInChI=1S/C25H40O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h14,17-23,26H,6-13H2,1-5H3/t14?,17-,18-,19+,20?,21+,22+,23+,24+,25-/m1/s1
InChIKeyROWWSIJVGBGEGC-PMUIPZTPSA-N
XLogP4.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 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,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
[(8R,9S,10S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5,5-diphenylpentan-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 57373472
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5,5-diphenylpent-4-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 99565874
[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2S)-5,5-diphenylpent-4-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 99565460
[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-acetyloxy-17-(N-hydroxy-C-methylcarbonimidoyl)-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 154331293
(17-butan-2-yl-12-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 22895647
[(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
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-(2-chlorosulfonylethylamino)-5-oxopentan-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 74539242
[(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
(4R)-4-[(3R,5R,8R,10S,13R,14S,17R)-3-acetyloxy-12-tert-butylperoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53307111
[17-(1-acetamidoethyl)-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 162922681
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)C(C(C)O)CC[C@@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is ROWWSIJVGBGEGC-PMUIPZTPSA-N. The full InChI is InChI=1S/C25H40O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h14,17-23,26H,6-13H2,1-5H3/t14?,17-,18-,19+,20?,21+,22+,23+,24+,25-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 420.59 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10387436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).