(1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-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

C41H60O5 — CID 57342270

About (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-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 57342270) has the molecular formula C41H60O5 and a molecular weight of 632.93 g/mol. Its IUPAC name is (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-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: 57342270
• Molecular Formula: C41H60O5
• Molecular Weight: 632.93 g/mol
• Exact Mass: 632.44
• IUPAC Name: (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-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)OC
• InChI: InChI=1S/C41H60O5/c1-26(2)12-11-13-30-17-20-39(8,37(44)45)34(25-30)35(42)24-29(6)40(9)22-16-28(5)41(40)23-18-32-33(41)15-14-31(27(3)4)38(32,7)21-19-36(43)46-10/h12,15,17,29,31-32,34H,3,5,11,13-14,16,18-25H2,1-2,4,6-10H3,(H,44,45)/t29-,31+,32-,34-,38+,39+,40+,41+/m1/s1
• InChIKey: KUQSHHCADNVSHW-VNSHOOHESA-N
• XLogP: 9.99
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.93
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
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 (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-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 57342270) is (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-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)OC.

What is the InChIKey of (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-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 KUQSHHCADNVSHW-VNSHOOHESA-N. The full InChI is InChI=1S/C41H60O5/c1-26(2)12-11-13-30-17-20-39(8,37(44)45)34(25-30)35(42)24-29(6)40(9)22-16-28(5)41(40)23-18-32-33(41)15-14-31(27(3)4)38(32,7)21-19-36(43)46-10/h12,15,17,29,31-32,34H,3,5,11,13-14,16,18-25H2,1-2,4,6-10H3,(H,44,45)/t29-,31+,32-,34-,38+,39+,40+,41+/m1/s1.

What are the key properties of (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-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-(3-methoxy-3-oxopropyl)-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 632.93 g/mol, XLogP of 9.99, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-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 57342270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).