(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid

C41H60O5 — CID 127028677

About (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 127028677) has the molecular formula C41H60O5 and a molecular weight of 632.93 g/mol. Its IUPAC name is (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 127028677
• Molecular Formula: C41H60O5
• Molecular Weight: 632.93 g/mol
• Exact Mass: 632.44
• IUPAC Name: (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)CC(=O)[C@@H]4CC=C(CCC=C(C)C)C[C@@]4(C)C(=O)O)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)OC
• InChI: InChI=1S/C41H60O5/c1-26(2)12-11-13-29-14-16-34(39(7,25-29)37(44)45)35(42)24-28(5)40(8)22-19-33-30-15-17-31(27(3)4)38(6,21-20-36(43)46-10)32(30)18-23-41(33,40)9/h12,14-15,17,28,31-32,34H,3,11,13,16,18-25H2,1-2,4-10H3,(H,44,45)/t28-,31+,32-,34+,38+,39-,40+,41-/m1/s1
• InChIKey: CQLXQMNRLRRKMX-KQCKWAPYSA-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 (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid (CID 127028677) is (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)CC(=O)[C@@H]4CC=C(CCC=C(C)C)C[C@@]4(C)C(=O)O)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)OC.

What is the InChIKey of (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is CQLXQMNRLRRKMX-KQCKWAPYSA-N. The full InChI is InChI=1S/C41H60O5/c1-26(2)12-11-13-29-14-16-34(39(7,25-29)37(44)45)35(42)24-28(5)40(8)22-19-33-30-15-17-31(27(3)4)38(6,21-20-36(43)46-10)32(30)18-23-41(33,40)9/h12,14-15,17,28,31-32,34H,3,11,13,16,18-25H2,1-2,4-10H3,(H,44,45)/t28-,31+,32-,34+,38+,39-,40+,41-/m1/s1.

What are the key properties of (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid?

(1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(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 (1R,6R)-6-[(3R)-3-[(3S,3aS,5aS,6R,7S)-6-(3-methoxy-3-oxopropyl)-3,3a,6-trimethyl-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-3-yl]butanoyl]-1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 127028677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).