(2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol

C46H66O6 — CID 162961379

About (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162961379) has the molecular formula C46H66O6 and a molecular weight of 715.03 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162961379
• Molecular Formula: C46H66O6
• Molecular Weight: 715.03 g/mol
• Exact Mass: 714.49
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C2=C(C)C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1
• InChI: InChI=1S/C46H66O6/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(47)28-45(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(29-46(40,10)11)52-44-43(50)42(49)41(48)36(7)51-44/h12-25,36-38,41-44,47-50H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21-/t36-,37+,38+,41-,42+,43+,44+/m0/s1
• InChIKey: PNUMJYSPLIEPOC-PZXJBJKVSA-N
• XLogP: 9.40
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.03
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol (CID 162961379) is (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C2=C(C)C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1.

What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is PNUMJYSPLIEPOC-PZXJBJKVSA-N. The full InChI is InChI=1S/C46H66O6/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(47)28-45(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(29-46(40,10)11)52-44-43(50)42(49)41(48)36(7)51-44/h12-25,36-38,41-44,47-50H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21-/t36-,37+,38+,41-,42+,43+,44+/m0/s1.

What are the key properties of (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 715.03 g/mol, XLogP of 9.40, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162961379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).