2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid

C28H46O4 — CID 125031985

IUPAC2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H](CC(=O)O)[C@](C)(CC(=O)O)[C@@H]3CC[C@]21C
InChIInChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-11-12-23-21-10-9-20(15-25(29)30)28(6,16-26(31)32)24(21)13-14-27(22,23)5/h10,17-20,22-24H,7-9,11-16H2,1-6H3,(H,29,30)(H,31,32)/t18-,19+,20-,22-,23+,24+,27-,28-/m0/s1
InChIKeyUBZMQZYNZYTSBT-JUMDQMMVSA-N
MW446.67 g/mol
LogP7.04
Rot. Bonds9

About 2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid

2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid (PubChem CID 125031985) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
PubChem CID125031985
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H](CC(=O)O)[C@](C)(CC(=O)O)[C@@H]3CC[C@]21C
InChIInChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-11-12-23-21-10-9-20(15-25(29)30)28(6,16-26(31)32)24(21)13-14-27(22,23)5/h10,17-20,22-24H,7-9,11-16H2,1-6H3,(H,29,30)(H,31,32)/t18-,19+,20-,22-,23+,24+,27-,28-/m0/s1
InChIKeyUBZMQZYNZYTSBT-JUMDQMMVSA-N
XLogP7.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid with MolForge

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Related Compounds

(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3aS,3bS,5aR,6R,8aR,10aS)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one
CID 93232982
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035378
(9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 141108940
17-(5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143437932
(3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
CID 93232994
(2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125032088
(2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol
CID 141300167
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10694621
[(3S,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15814174

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
The IUPAC name of 2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid (CID 125031985) is 2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid.
What is the SMILES notation for 2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
The canonical SMILES for 2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid is CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H](CC(=O)O)[C@](C)(CC(=O)O)[C@@H]3CC[C@]21C.
What is the InChIKey of 2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
The InChIKey is UBZMQZYNZYTSBT-JUMDQMMVSA-N. The full InChI is InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)22-11-12-23-21-10-9-20(15-25(29)30)28(6,16-26(31)32)24(21)13-14-27(22,23)5/h10,17-20,22-24H,7-9,11-16H2,1-6H3,(H,29,30)(H,31,32)/t18-,19+,20-,22-,23+,24+,27-,28-/m0/s1.
What are the key properties of 2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid?
2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid has a molecular weight of 446.67 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid is sourced from PubChem (CID 125031985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).