3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C30H50O5 — CID 162879015

About 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 162879015) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
• PubChem CID: 162879015
• Molecular Formula: C30H50O5
• Molecular Weight: 490.73 g/mol
• Exact Mass: 490.37
• IUPAC Name: 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
• SMILES: C=C(C)C1CCC2(C)C(CCC3C(C(C)(O)CC=CC(C)(O)CO)CCC32C)C1(C)CCC(=O)O
• InChI: InChI=1S/C30H50O5/c1-20(2)21-11-18-29(6)24(27(21,4)16-13-25(32)33)10-9-22-23(12-17-28(22,29)5)30(7,35)15-8-14-26(3,34)19-31/h8,14,21-24,31,34-35H,1,9-13,15-19H2,2-7H3,(H,32,33)
• InChIKey: MOVXCFOJIQLFPC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.73
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?

The IUPAC name of 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 162879015) is 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

What is the SMILES notation for 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?

The canonical SMILES for 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is C=C(C)C1CCC2(C)C(CCC3C(C(C)(O)CC=CC(C)(O)CO)CCC32C)C1(C)CCC(=O)O.

What is the InChIKey of 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?

The InChIKey is MOVXCFOJIQLFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O5/c1-20(2)21-11-18-29(6)24(27(21,4)16-13-25(32)33)10-9-22-23(12-17-28(22,29)5)30(7,35)15-8-14-26(3,34)19-31/h8,14,21-24,31,34-35H,1,9-13,15-19H2,2-7H3,(H,32,33).

What are the key properties of 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?

3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 490.73 g/mol, XLogP of 5.73, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 162879015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).