(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C47H68O7 — CID 163017209

IUPAC(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCO[C@H]1O[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)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C47H68O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-40-38(6)31-39(48)32-46(40,7)8)21-16-23-35(3)24-18-26-37(5)28-30-41(47(9,10)49)53-45-43(51-12)42(50-11)44(52-13)54-45/h14-30,39,41-45,48-49H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,41+,42+,43+,44+,45-/m1/s1
InChIKeyRHSITNWTDJESCJ-DUPVUHCNSA-N
MW745.05 g/mol
LogP10.07
Rot. Bonds18

About (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 163017209) has the molecular formula C47H68O7 and a molecular weight of 745.05 g/mol. Its IUPAC name is (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID163017209
Molecular FormulaC47H68O7
Molecular Weight745.05 g/mol
Exact Mass744.50
IUPAC Name(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCO[C@H]1O[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)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C47H68O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-40-38(6)31-39(48)32-46(40,7)8)21-16-23-35(3)24-18-26-37(5)28-30-41(47(9,10)49)53-45-43(51-12)42(50-11)44(52-13)54-45/h14-30,39,41-45,48-49H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,41+,42+,43+,44+,45-/m1/s1
InChIKeyRHSITNWTDJESCJ-DUPVUHCNSA-N
XLogP10.07
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.05
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 163017209) is (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CO[C@H]1O[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)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is RHSITNWTDJESCJ-DUPVUHCNSA-N. The full InChI is InChI=1S/C47H68O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-40-38(6)31-39(48)32-46(40,7)8)21-16-23-35(3)24-18-26-37(5)28-30-41(47(9,10)49)53-45-43(51-12)42(50-11)44(52-13)54-45/h14-30,39,41-45,48-49H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,41+,42+,43+,44+,45-/m1/s1.
What are the key properties of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 745.05 g/mol, XLogP of 10.07, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-24-hydroxy-3,7,12,16,20,24-hexamethyl-23-[(2R,3S,4S,5S)-3,4,5-trimethoxyoxolan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 163017209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).