(1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid

C40H58O5 — CID 57342269

About (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 57342269) has the molecular formula C40H58O5 and a molecular weight of 618.90 g/mol. Its IUPAC name is (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 57342269
• Molecular Formula: C40H58O5
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.43
• IUPAC Name: (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]23C(=C)CC[C@@]3(C)[C@H](C)CC(=O)[C@H]2CC(CCC=C(C)C)=CC[C@]2(C)C(=O)O)[C@@]1(C)CCC(=O)O
• InChI: InChI=1S/C40H58O5/c1-25(2)11-10-12-29-16-19-38(8,36(44)45)33(24-29)34(41)23-28(6)39(9)21-15-27(5)40(39)22-17-31-32(40)14-13-30(26(3)4)37(31,7)20-18-35(42)43/h11,14,16,28,30-31,33H,3,5,10,12-13,15,17-24H2,1-2,4,6-9H3,(H,42,43)(H,44,45)/t28-,30+,31-,33-,37+,38+,39+,40+/m1/s1
• InChIKey: YUKVPJYMFYPFEB-YKYSJNPSSA-N
• XLogP: 9.90
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.90
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid (CID 57342269) is (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]23C(=C)CC[C@@]3(C)[C@H](C)CC(=O)[C@H]2CC(CCC=C(C)C)=CC[C@]2(C)C(=O)O)[C@@]1(C)CCC(=O)O.

What is the InChIKey of (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is YUKVPJYMFYPFEB-YKYSJNPSSA-N. The full InChI is InChI=1S/C40H58O5/c1-25(2)11-10-12-29-16-19-38(8,36(44)45)33(24-29)34(41)23-28(6)39(9)21-15-27(5)40(39)22-17-31-32(40)14-13-30(26(3)4)37(31,7)20-18-35(42)43/h11,14,16,28,30-31,33H,3,5,10,12-13,15,17-24H2,1-2,4,6-9H3,(H,42,43)(H,44,45)/t28-,30+,31-,33-,37+,38+,39+,40+/m1/s1.

What are the key properties of (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

(1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 618.90 g/mol, XLogP of 9.90, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 57342269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).