3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C30H48O2 — CID 162915886

IUPAC3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@@H]([C@@H](C)CCC=C(C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H48O2/c1-20(2)10-9-11-22(5)24-14-18-30(8)26-13-12-23(21(3)4)28(6,17-16-27(31)32)25(26)15-19-29(24,30)7/h10,15,22-24,26H,3,9,11-14,16-19H2,1-2,4-8H3,(H,31,32)/t22-,23-,24+,26+,28-,29+,30-/m0/s1
InChIKeyXRIHZHOYMJHOPT-YTYFRUSZSA-N
MW440.71 g/mol
LogP8.60
Rot. Bonds8

About 3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 162915886) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID162915886
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@@H]([C@@H](C)CCC=C(C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H48O2/c1-20(2)10-9-11-22(5)24-14-18-30(8)26-13-12-23(21(3)4)28(6,17-16-27(31)32)25(26)15-19-29(24,30)7/h10,15,22-24,26H,3,9,11-14,16-19H2,1-2,4-8H3,(H,31,32)/t22-,23-,24+,26+,28-,29+,30-/m0/s1
InChIKeyXRIHZHOYMJHOPT-YTYFRUSZSA-N
XLogP8.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 162915886) is 3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@@H]([C@@H](C)CCC=C(C)C)CC[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is XRIHZHOYMJHOPT-YTYFRUSZSA-N. The full InChI is InChI=1S/C30H48O2/c1-20(2)10-9-11-22(5)24-14-18-30(8)26-13-12-23(21(3)4)28(6,17-16-27(31)32)25(26)15-19-29(24,30)7/h10,15,22-24,26H,3,9,11-14,16-19H2,1-2,4-8H3,(H,31,32)/t22-,23-,24+,26+,28-,29+,30-/m0/s1.
What are the key properties of 3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 440.71 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,3aR,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-[(2S)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 162915886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).