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

C27H46O4 — CID 91016520

IUPAC(2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid
SMILESCC(C)CCC[C@H](C(=O)O)[C@H]1C(O)(O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H46O4/c1-17(2)8-7-10-20(24(28)29)23-26(4)15-13-21-19(22(26)16-27(23,30)31)12-11-18-9-5-6-14-25(18,21)3/h17-23,30-31H,5-16H2,1-4H3,(H,28,29)/t18?,19-,20+,21+,22+,23-,25+,26+/m1/s1
InChIKeyHRFOQBXCCNCCST-OIFAMGEISA-N
MW434.66 g/mol
LogP5.85
Rot. Bonds6

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

(2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid (PubChem CID 91016520) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is (2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid.

Molecular Properties

Compound Name(2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid
PubChem CID91016520
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name(2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid
SMILESCC(C)CCC[C@H](C(=O)O)[C@H]1C(O)(O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H46O4/c1-17(2)8-7-10-20(24(28)29)23-26(4)15-13-21-19(22(26)16-27(23,30)31)12-11-18-9-5-6-14-25(18,21)3/h17-23,30-31H,5-16H2,1-4H3,(H,28,29)/t18?,19-,20+,21+,22+,23-,25+,26+/m1/s1
InChIKeyHRFOQBXCCNCCST-OIFAMGEISA-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 (2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17R)-10,13,16-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-ol
CID 148919158
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-16-phenyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] dihydrogen phosphate
CID 172682569
4-[(5S,10S,13R)-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 130392407
2-[2-[(13R,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]ethyl]propanedioic acid
CID 142566750
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2,6,10,15,19,23-hexamethyltetracosane
CID 167615912
butane;10,13-dimethyl-17-(4-methylpentyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid?
The IUPAC name of (2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid (CID 91016520) is (2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid.
What is the SMILES notation for (2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid?
The canonical SMILES for (2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid is CC(C)CCC[C@H](C(=O)O)[C@H]1C(O)(O)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid?
The InChIKey is HRFOQBXCCNCCST-OIFAMGEISA-N. The full InChI is InChI=1S/C27H46O4/c1-17(2)8-7-10-20(24(28)29)23-26(4)15-13-21-19(22(26)16-27(23,30)31)12-11-18-9-5-6-14-25(18,21)3/h17-23,30-31H,5-16H2,1-4H3,(H,28,29)/t18?,19-,20+,21+,22+,23-,25+,26+/m1/s1.
What are the key properties of (2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid?
(2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-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 (2S)-2-[(8R,9S,10S,13S,14S,17R)-16,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid is sourced from PubChem (CID 91016520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).