(2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol

C47H68O7 — CID 162967390

About (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol

(2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol (PubChem CID 162967390) has the molecular formula C47H68O7 and a molecular weight of 745.05 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
• PubChem CID: 162967390
• Molecular Formula: C47H68O7
• Molecular Weight: 745.05 g/mol
• Exact Mass: 744.50
• IUPAC Name: (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
• SMILES: CO[C@H]1[C@H](O)[C@H](O[C@@H](/C=C/C(C)=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)CC2(C)C)C(C)(C)O)O[C@@H](C)[C@H]1O
• InChI: InChI=1S/C47H68O7/c1-32(18-13-14-19-33(2)21-16-24-35(4)26-28-40-37(6)30-39(48)31-46(40,8)9)20-15-22-34(3)23-17-25-36(5)27-29-41(47(10,11)51)54-45-43(50)44(52-12)42(49)38(7)53-45/h13-29,38-39,41-45,48-51H,30-31H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,39+,41-,42+,43-,44+,45-/m0/s1
• InChIKey: GJBNWIQKAHADSI-QUAMQAQOSA-N
• XLogP: 9.19
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.05
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

The IUPAC name of (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol (CID 162967390) is (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol.

What is the SMILES notation for (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

The canonical SMILES for (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol is CO[C@H]1[C@H](O)[C@H](O[C@@H](/C=C/C(C)=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)CC2(C)C)C(C)(C)O)O[C@@H](C)[C@H]1O.

What is the InChIKey of (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

The InChIKey is GJBNWIQKAHADSI-QUAMQAQOSA-N. The full InChI is InChI=1S/C47H68O7/c1-32(18-13-14-19-33(2)21-16-24-35(4)26-28-40-37(6)30-39(48)31-46(40,8)9)20-15-22-34(3)23-17-25-36(5)27-29-41(47(10,11)51)54-45-43(50)44(52-12)42(49)38(7)53-45/h13-29,38-39,41-45,48-51H,30-31H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,39+,41-,42+,43-,44+,45-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol?

(2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol has a molecular weight of 745.05 g/mol, XLogP of 9.19, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol is sourced from PubChem (CID 162967390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).