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

C26H43BrO3 — CID 125030959

IUPAC3-[(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
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)C(=O)[C@](C)(CCC(=O)O)[C@@H]3CC[C@]21C
InChIInChI=1S/C26H43BrO3/c1-16(2)7-6-8-17(3)19-9-10-20-18-15-22(27)24(30)26(5,14-12-23(28)29)21(18)11-13-25(19,20)4/h16-22H,6-15H2,1-5H3,(H,28,29)/t17-,18-,19-,20+,21+,22-,25-,26+/m0/s1
InChIKeyKPIZABGNNPKJMS-MVCFOALUSA-N
MW483.53 g/mol
LogP7.11
Rot. Bonds8

About 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

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 (PubChem CID 125030959) has the molecular formula C26H43BrO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID125030959
Molecular FormulaC26H43BrO3
Molecular Weight483.53 g/mol
Exact Mass482.24
IUPAC Name3-[(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
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)C(=O)[C@](C)(CCC(=O)O)[C@@H]3CC[C@]21C
InChIInChI=1S/C26H43BrO3/c1-16(2)7-6-8-17(3)19-9-10-20-18-15-22(27)24(30)26(5,14-12-23(28)29)21(18)11-13-25(19,20)4/h16-22H,6-15H2,1-5H3,(H,28,29)/t17-,18-,19-,20+,21+,22-,25-,26+/m0/s1
InChIKeyKPIZABGNNPKJMS-MVCFOALUSA-N
XLogP7.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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-[(3R,3aR,5aR,6R,9aR,9bR)-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]propanoate
CID 11874495
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
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
(2R,6R,8S,9S,10R,13R,14S,17R)-2,4,6-tribromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14034460
(2R,8R,9S,10S,13R,14S,17R)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 12922210
(2R,5S,8R,9R,10S,13S,14R,17S)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125033714
(5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 46238290
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](Br)C(=O)[C@](C)(CCC(=O)O)[C@@H]3CC[C@]21C.
What is the InChIKey of 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?
The InChIKey is KPIZABGNNPKJMS-MVCFOALUSA-N. The full InChI is InChI=1S/C26H43BrO3/c1-16(2)7-6-8-17(3)19-9-10-20-18-15-22(27)24(30)26(5,14-12-23(28)29)21(18)11-13-25(19,20)4/h16-22H,6-15H2,1-5H3,(H,28,29)/t17-,18-,19-,20+,21+,22-,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.53 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125030959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).