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

C46H66O8 — CID 102521824

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

(2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 102521824) has the molecular formula C46H66O8 and a molecular weight of 747.03 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 102521824
• Molecular Formula: C46H66O8
• Molecular Weight: 747.03 g/mol
• Exact Mass: 746.48
• IUPAC Name: (2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-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/C=C(C)/C=C/[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)[C@@H](O)[C@H](O)C1
• InChI: InChI=1S/C46H66O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)29-38(47)43(51)45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-42(50)41(49)40(48)36(7)53-44/h12-28,36,38-44,47-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38+,39-,40+,41+,42-,43-,44-/m0/s1
• InChIKey: ZMWZXRUZZKSPPM-LZKPMYRZSA-N
• XLogP: 7.51
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.03
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 102521824) is (2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-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/C=C(C)/C=C/[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)[C@@H](O)[C@H](O)C1.

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

The InChIKey is ZMWZXRUZZKSPPM-LZKPMYRZSA-N. The full InChI is InChI=1S/C46H66O8/c1-30(17-12-13-18-31(2)20-15-23-33(4)25-27-37-35(6)29-38(47)43(51)45(37,8)9)19-14-21-32(3)22-16-24-34(5)26-28-39(46(10,11)52)54-44-42(50)41(49)40(48)36(7)53-44/h12-28,36,38-44,47-52H,29H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t36-,38+,39-,40+,41+,42-,43-,44-/m0/s1.

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

(2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 747.03 g/mol, XLogP of 7.51, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-hydroxy-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 102521824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).