(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

C40H56O5 — CID 11505441

About (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one (PubChem CID 11505441) has the molecular formula C40H56O5 and a molecular weight of 616.88 g/mol. Its IUPAC name is (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one.

Molecular Properties

• Compound Name: (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
• PubChem CID: 11505441
• Molecular Formula: C40H56O5
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.41
• IUPAC Name: (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-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)[C@@H]1O
• InChI: InChI=1S/C40H56O5/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/h11-23,32,35,37,41-43,45H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35-,37+,40-/m0/s1
• InChIKey: NPMBGQREVDOWDW-RCFBUISWSA-N
• XLogP: 8.66
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one?

The IUPAC name of (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one (CID 11505441) is (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one.

What is the SMILES notation for (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one?

The canonical SMILES for (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-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)[C@@H]1O.

What is the InChIKey of (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one?

The InChIKey is NPMBGQREVDOWDW-RCFBUISWSA-N. The full InChI is InChI=1S/C40H56O5/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/h11-23,32,35,37,41-43,45H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35-,37+,40-/m0/s1.

What are the key properties of (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one?

(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one has a molecular weight of 616.88 g/mol, XLogP of 8.66, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one is sourced from PubChem (CID 11505441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).