5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid

C27H46O4 — CID 10765299

IUPAC5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@](C)(CCCCC(=O)O)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O4/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(30)31-27(5,15-7-6-11-24(28)29)23(20)14-16-26(21,22)4/h18-23H,6-17H2,1-5H3,(H,28,29)/t19-,20+,21-,22+,23+,26-,27-/m1/s1
InChIKeyCAVIYIZQRSPNFH-VHHOZFFRSA-N
MW434.66 g/mol
LogP6.86
Rot. Bonds10

About 5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid

5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid (PubChem CID 10765299) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is 5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid
PubChem CID10765299
Molecular FormulaC27H46O4
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@](C)(CCCCC(=O)O)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O4/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(30)31-27(5,15-7-6-11-24(28)29)23(20)14-16-26(21,22)4/h18-23H,6-17H2,1-5H3,(H,28,29)/t19-,20+,21-,22+,23+,26-,27-/m1/s1
InChIKeyCAVIYIZQRSPNFH-VHHOZFFRSA-N
XLogP6.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid with MolForge

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Related Compounds

3-[(3S,3aS,5aR,6R,8S,9aS,9bR)-8-bromo-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 125030959
3-[(3S,3aR,5aR,6S,8S,9aR,9bS)-8-bromo-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 93016338
4-[(3R,3aR,5aS,6R,7E,9aS,9bS)-7-hydroxyimino-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid
CID 87226453
5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
CID 54000943
(3aR,6R)-6-(2-carboxyethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
CID 169437208
3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoic acid
CID 102247368
(1R,2S,8S,11S,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane-4,6-dione
CID 98520062
(5R)-5-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid;ethene
CID 70581352
(3R,5S,8S,9S,10R,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 124915891
(10R,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134877976
3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 558099
(3S,10R,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59244196

Frequently Asked Questions

What is the IUPAC name of 5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid?
The IUPAC name of 5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid (CID 10765299) is 5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid?
The canonical SMILES for 5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@](C)(CCCCC(=O)O)[C@H]3CC[C@]12C.
What is the InChIKey of 5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid?
The InChIKey is CAVIYIZQRSPNFH-VHHOZFFRSA-N. The full InChI is InChI=1S/C27H46O4/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(30)31-27(5,15-7-6-11-24(28)29)23(20)14-16-26(21,22)4/h18-23H,6-17H2,1-5H3,(H,28,29)/t19-,20+,21-,22+,23+,26-,27-/m1/s1.
What are the key properties of 5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid?
5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid has a molecular weight of 434.66 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,4aS,6aR,7R,9aS,9bS)-4,6a-dimethyl-7-[(2R)-6-methylheptan-2-yl]-2-oxo-4a,5,6,7,8,9,9a,9b-octahydro-1H-cyclopenta[f]isochromen-4-yl]pentanoic acid is sourced from PubChem (CID 10765299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).