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

C26H36O5 — CID 67743392

IUPAC4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
SMILESC[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3ccc(C(=O)O)cc3)CC[C@]12O
InChIInChI=1S/C26H36O5/c1-23-11-9-19(27)15-18(23)7-8-21-20(23)10-12-24(2)25(30,13-14-26(21,24)31)17-5-3-16(4-6-17)22(28)29/h3-6,18-21,27,30-31H,7-15H2,1-2H3,(H,28,29)/t18-,19+,20+,21-,23+,24-,25+,26+/m1/s1
InChIKeyBUOSVRAEWXBDSV-POZFTXAPSA-N
MW428.57 g/mol
LogP4.09
Rot. Bonds2

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

4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid (PubChem CID 67743392) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is 4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
PubChem CID67743392
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
SMILESC[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3ccc(C(=O)O)cc3)CC[C@]12O
InChIInChI=1S/C26H36O5/c1-23-11-9-19(27)15-18(23)7-8-21-20(23)10-12-24(2)25(30,13-14-26(21,24)31)17-5-3-16(4-6-17)22(28)29/h3-6,18-21,27,30-31H,7-15H2,1-2H3,(H,28,29)/t18-,19+,20+,21-,23+,24-,25+,26+/m1/s1
InChIKeyBUOSVRAEWXBDSV-POZFTXAPSA-N
XLogP4.09
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid with MolForge

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Related Compounds

4-[(8R,9R,10S,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 57317701
(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680331
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(4-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680429
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 70076373
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(1,2-oxazol-4-yl)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67639540
4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
CID 57032728
(3S,5S,8R,9R,10S,13S,14R)-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124507643
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 25133713
(5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 46945548
3-[(3S,5R,10S,13R,14S,16S)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70882271
3-[(3R,5S,8S,9R,10R,13R,14S,16R,17S)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 1023655
3-[(3S,5S,8R,9S,10S,13R,14R,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99564906

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?
The IUPAC name of 4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid (CID 67743392) is 4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid.
What is the SMILES notation for 4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?
The canonical SMILES for 4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid is C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(c3ccc(C(=O)O)cc3)CC[C@]12O.
What is the InChIKey of 4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?
The InChIKey is BUOSVRAEWXBDSV-POZFTXAPSA-N. The full InChI is InChI=1S/C26H36O5/c1-23-11-9-19(27)15-18(23)7-8-21-20(23)10-12-24(2)25(30,13-14-26(21,24)31)17-5-3-16(4-6-17)22(28)29/h3-6,18-21,27,30-31H,7-15H2,1-2H3,(H,28,29)/t18-,19+,20+,21-,23+,24-,25+,26+/m1/s1.
What are the key properties of 4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?
4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid has a molecular weight of 428.57 g/mol, XLogP of 4.09, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid is sourced from PubChem (CID 67743392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).