(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol

C46H66O6 — CID 163057280

IUPAC(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1=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/CC(C)(C)O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)CC(O)C1
InChIInChI=1S/C46H66O6/c1-32(18-12-13-19-33(2)21-16-25-36(5)27-28-40-37(6)30-39(47)31-45(40,8)9)20-14-22-34(3)23-15-24-35(4)26-17-29-46(10,11)52-44-43(50)42(49)41(48)38(7)51-44/h12-28,38-39,41-44,47-50H,29-31H2,1-11H3/b13-12+,20-14+,21-16+,23-15+,26-17+,28-27+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,39?,41-,42+,43+,44+/m0/s1
InChIKeyOSSWTAMSLURNPU-DOZIFYCASA-N
MW715.03 g/mol
LogP9.57
Rot. Bonds15

About (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol

(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 163057280) has the molecular formula C46H66O6 and a molecular weight of 715.03 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID163057280
Molecular FormulaC46H66O6
Molecular Weight715.03 g/mol
Exact Mass714.49
IUPAC Name(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC1=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/CC(C)(C)O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)CC(O)C1
InChIInChI=1S/C46H66O6/c1-32(18-12-13-19-33(2)21-16-25-36(5)27-28-40-37(6)30-39(47)31-45(40,8)9)20-14-22-34(3)23-15-24-35(4)26-17-29-46(10,11)52-44-43(50)42(49)41(48)38(7)51-44/h12-28,38-39,41-44,47-50H,29-31H2,1-11H3/b13-12+,20-14+,21-16+,23-15+,26-17+,28-27+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,39?,41-,42+,43+,44+/m0/s1
InChIKeyOSSWTAMSLURNPU-DOZIFYCASA-N
XLogP9.57
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.03
LogP ≤ 59.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol (CID 163057280) is (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-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/CC(C)(C)O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)CC(O)C1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is OSSWTAMSLURNPU-DOZIFYCASA-N. The full InChI is InChI=1S/C46H66O6/c1-32(18-12-13-19-33(2)21-16-25-36(5)27-28-40-37(6)30-39(47)31-45(40,8)9)20-14-22-34(3)23-15-24-35(4)26-17-29-46(10,11)52-44-43(50)42(49)41(48)38(7)51-44/h12-28,38-39,41-44,47-50H,29-31H2,1-11H3/b13-12+,20-14+,21-16+,23-15+,26-17+,28-27+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,39?,41-,42+,43+,44+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol?
(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 715.03 g/mol, XLogP of 9.57, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(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-2-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163057280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).