2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid

C25H38O6 — CID 99573893

IUPAC2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](CC(=O)O)[C@@H]2OC(C)=O)C1
InChIInChI=1S/C25H38O6/c1-14(26)30-18-7-9-24(3)17(13-18)5-6-19-20(24)8-10-25(4)21(19)11-16(12-22(28)29)23(25)31-15(2)27/h16-21,23H,5-13H2,1-4H3,(H,28,29)/t16-,17+,18+,19-,20+,21+,23+,24+,25+/m1/s1
InChIKeyZCECNGOCGUYLHX-BBRFXJNNSA-N
MW434.57 g/mol
LogP4.59
Rot. Bonds4

About 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid

2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid (PubChem CID 99573893) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid
PubChem CID99573893
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](CC(=O)O)[C@@H]2OC(C)=O)C1
InChIInChI=1S/C25H38O6/c1-14(26)30-18-7-9-24(3)17(13-18)5-6-19-20(24)8-10-25(4)21(19)11-16(12-22(28)29)23(25)31-15(2)27/h16-21,23H,5-13H2,1-4H3,(H,28,29)/t16-,17+,18+,19-,20+,21+,23+,24+,25+/m1/s1
InChIKeyZCECNGOCGUYLHX-BBRFXJNNSA-N
XLogP4.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid 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,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
2-[(3R,5S,8R,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 124916776
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-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 154127885
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-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 10545349
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-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 155454665
[(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
(17-ethenyl-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 74051506
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-[(E)-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 11944035
[(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
[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99571723
[2-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029952
[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-10,13-dimethyl-16-trichlorogermyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 23239521

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid?
The IUPAC name of 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid (CID 99573893) is 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](CC(=O)O)[C@@H]2OC(C)=O)C1.
What is the InChIKey of 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid?
The InChIKey is ZCECNGOCGUYLHX-BBRFXJNNSA-N. The full InChI is InChI=1S/C25H38O6/c1-14(26)30-18-7-9-24(3)17(13-18)5-6-19-20(24)8-10-25(4)21(19)11-16(12-22(28)29)23(25)31-15(2)27/h16-21,23H,5-13H2,1-4H3,(H,28,29)/t16-,17+,18+,19-,20+,21+,23+,24+,25+/m1/s1.
What are the key properties of 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid?
2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid has a molecular weight of 434.57 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]acetic acid is sourced from PubChem (CID 99573893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).