(3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

C25H38O7 — CID 126511504

IUPAC(3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C(=O)O)[C@H]3CC[C@@H]2[C@](C)(O)OC(C)=O)C1
InChIInChI=1S/C25H38O7/c1-14(26)31-17-9-11-23(3)16(13-17)5-6-18-19(23)10-12-25(22(28)29)20(18)7-8-21(25)24(4,30)32-15(2)27/h16-21,30H,5-13H2,1-4H3,(H,28,29)/t16-,17+,18+,19-,20-,21+,23-,24+,25+/m0/s1
InChIKeyRGUSXWOLXJBHHE-GFPMZTFUSA-N
MW450.57 g/mol
LogP3.91
Rot. Bonds4

About (3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid

(3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid (PubChem CID 126511504) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
PubChem CID126511504
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name(3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C(=O)O)[C@H]3CC[C@@H]2[C@](C)(O)OC(C)=O)C1
InChIInChI=1S/C25H38O7/c1-14(26)31-17-9-11-23(3)16(13-17)5-6-18-19(23)10-12-25(22(28)29)20(18)7-8-21(25)24(4,30)32-15(2)27/h16-21,30H,5-13H2,1-4H3,(H,28,29)/t16-,17+,18+,19-,20-,21+,23-,24+,25+/m0/s1
InChIKeyRGUSXWOLXJBHHE-GFPMZTFUSA-N
XLogP3.91
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid with MolForge

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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
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S,3S)-2,3-dihydroxy-6-methylheptan-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 71391382
[(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
(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
[(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,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70133658
[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 59429270
[(3S,5R,8R,9S,10S,13S,14S,17S)-17-[(Z)-1-methoxy-3-oxoprop-1-enyl]-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 99572006
[(3S,5R,8R,9S,10S,13S,14S,17S)-17-[(E)-1-methoxy-3-oxoprop-1-enyl]-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 99572004
[17-[(Z)-1-methoxy-3-oxoprop-1-enyl]-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 6377589

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The IUPAC name of (3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid (CID 126511504) is (3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid.
What is the SMILES notation for (3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The canonical SMILES for (3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C(=O)O)[C@H]3CC[C@@H]2[C@](C)(O)OC(C)=O)C1.
What is the InChIKey of (3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
The InChIKey is RGUSXWOLXJBHHE-GFPMZTFUSA-N. The full InChI is InChI=1S/C25H38O7/c1-14(26)31-17-9-11-23(3)16(13-17)5-6-18-19(23)10-12-25(22(28)29)20(18)7-8-21(25)24(4,30)32-15(2)27/h16-21,30H,5-13H2,1-4H3,(H,28,29)/t16-,17+,18+,19-,20-,21+,23-,24+,25+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid?
(3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid has a molecular weight of 450.57 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-acetyloxy-1-hydroxyethyl]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid is sourced from PubChem (CID 126511504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).