(6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one

C40H52O5 — CID 102149529

About (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one

(6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 102149529) has the molecular formula C40H52O5 and a molecular weight of 612.85 g/mol. Its IUPAC name is (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 102149529
• Molecular Formula: C40H52O5
• Molecular Weight: 612.85 g/mol
• Exact Mass: 612.38
• IUPAC Name: (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1=O
• InChI: InChI=1S/C40H52O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,41-43H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35+,40-/m0/s1
• InChIKey: PBOUPDPWSRTITJ-SZMFNHNBSA-N
• XLogP: 8.32
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.85
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The IUPAC name of (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 102149529) is (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The canonical SMILES for (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O)=C/C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1=O.

What is the InChIKey of (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The InChIKey is PBOUPDPWSRTITJ-SZMFNHNBSA-N. The full InChI is InChI=1S/C40H52O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,41-43H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35+,40-/m0/s1.

What are the key properties of (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?

(6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 612.85 g/mol, XLogP of 8.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-19-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 102149529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).