(6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

C27H46O4 — CID 21252267

IUPAC(6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIInChI=1S/C27H46O4/c1-17(6-5-7-18(2)24(28)29)21-10-11-22-20-9-8-19-16-27(30,31)15-14-25(19,3)23(20)12-13-26(21,22)4/h17-23,30-31H,5-16H2,1-4H3,(H,28,29)/t17-,18?,19?,20+,21-,22+,23+,25+,26-/m1/s1
InChIKeyBZAMVMMWXWXNFS-YCUKKJJQSA-N
MW434.66 g/mol
LogP5.85
Rot. Bonds6

About (6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

(6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid (PubChem CID 21252267) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is (6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid.

Molecular Properties

Compound Name(6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
PubChem CID21252267
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name(6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIInChI=1S/C27H46O4/c1-17(6-5-7-18(2)24(28)29)21-10-11-22-20-9-8-19-16-27(30,31)15-14-25(19,3)23(20)12-13-26(21,22)4/h17-23,30-31H,5-16H2,1-4H3,(H,28,29)/t17-,18?,19?,20+,21-,22+,23+,25+,26-/m1/s1
InChIKeyBZAMVMMWXWXNFS-YCUKKJJQSA-N
XLogP5.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic 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

4-(3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpentanamide
CID 142274697
(2S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 66899887
(2R,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 66900229
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-cyclohexyl-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 139401282
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptanoyl chloride
CID 141102658
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3-hydroxyoxolan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 139401217
4-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253670
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170909497
(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(methylsulfinylmethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10183329

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
The IUPAC name of (6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid (CID 21252267) is (6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid.
What is the SMILES notation for (6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
The canonical SMILES for (6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid is CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O.
What is the InChIKey of (6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
The InChIKey is BZAMVMMWXWXNFS-YCUKKJJQSA-N. The full InChI is InChI=1S/C27H46O4/c1-17(6-5-7-18(2)24(28)29)21-10-11-22-20-9-8-19-16-27(30,31)15-14-25(19,3)23(20)12-13-26(21,22)4/h17-23,30-31H,5-16H2,1-4H3,(H,28,29)/t17-,18?,19?,20+,21-,22+,23+,25+,26-/m1/s1.
What are the key properties of (6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?
(6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid has a molecular weight of 434.66 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid is sourced from PubChem (CID 21252267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).