(6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid

C27H44O3 — CID 90056922

IUPAC(6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid
SMILESC=C(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)CC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIInChI=1S/C27H44O3/c1-17(8-7-9-18(2)25(29)30)20-11-12-21-24-22(13-15-27(20,21)4)26(3)14-6-5-10-19(26)16-23(24)28/h17,19-24,28H,2,5-16H2,1,3-4H3,(H,29,30)/t17-,19?,20-,21+,22+,23?,24+,26+,27-/m1/s1
InChIKeyXEJKSEBLFRAKDR-NNZJFFFKSA-N
MW416.65 g/mol
LogP6.45
Rot. Bonds6

About (6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid

(6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid (PubChem CID 90056922) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is (6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid.

Molecular Properties

Compound Name(6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid
PubChem CID90056922
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name(6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid
SMILESC=C(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)CC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIInChI=1S/C27H44O3/c1-17(8-7-9-18(2)25(29)30)20-11-12-21-24-22(13-15-27(20,21)4)26(3)14-6-5-10-19(26)16-23(24)28/h17,19-24,28H,2,5-16H2,1,3-4H3,(H,29,30)/t17-,19?,20-,21+,22+,23?,24+,26+,27-/m1/s1
InChIKeyXEJKSEBLFRAKDR-NNZJFFFKSA-N
XLogP6.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid with MolForge

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Related Compounds

4-[(10S,13R)-7-hydroxy-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 177196195
(4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-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 22827124
(4S)-4-[(5S,7R,8R,9R,10S,13R,14R,17R)-7-hydroxy-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 7173530
(6R)-6-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylideneheptanoic acid
CID 177256355
(5R,7R,8R,9S,10S,13R,14S,17R)-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]phenanthren-7-ol
CID 12724566
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 142797493
(5R,7R,8S,9S,10R,13S,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]phenanthren-7-ol
CID 125030036
10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 22267037
(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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-7-ol
CID 67140425
(4R)-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-propylpentanamide
CID 167055099
sodium [(4R)-4-[(5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] sulfate
CID 118716221
[(6R)-6-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate
CID 142637393

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid?
The IUPAC name of (6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid (CID 90056922) is (6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid.
What is the SMILES notation for (6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid?
The canonical SMILES for (6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid is C=C(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)CC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O.
What is the InChIKey of (6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid?
The InChIKey is XEJKSEBLFRAKDR-NNZJFFFKSA-N. The full InChI is InChI=1S/C27H44O3/c1-17(8-7-9-18(2)25(29)30)20-11-12-21-24-22(13-15-27(20,21)4)26(3)14-6-5-10-19(26)16-23(24)28/h17,19-24,28H,2,5-16H2,1,3-4H3,(H,29,30)/t17-,19?,20-,21+,22+,23?,24+,26+,27-/m1/s1.
What are the key properties of (6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid?
(6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid has a molecular weight of 416.65 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-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-methylideneheptanoic acid is sourced from PubChem (CID 90056922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).