[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate

C54H80O7 — CID 23724630

IUPAC[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate
SMILESCC1=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](OC3O[C@H](COC(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C54H80O7/c1-37(2)20-13-16-28-48(55)59-36-47-49(56)50(57)51(58)52(61-47)60-44-34-43(8)46(54(11,12)35-44)32-30-41(6)26-18-24-39(4)22-15-14-21-38(3)23-17-25-40(5)29-31-45-42(7)27-19-33-53(45,9)10/h14-15,17-18,21-26,29-32,37,44,47,49-52,56-58H,13,16,19-20,27-28,33-36H2,1-12H3/b15-14+,23-17+,24-18+,31-29+,32-30+,38-21+,39-22+,40-25+,41-26+/t44-,47-,49-,50+,51-,52?/m1/s1
InChIKeyWTLSTVUGHKXZSW-DLXZQCMGSA-N
MW841.23 g/mol
LogP12.17
Rot. Bonds19

About [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate (PubChem CID 23724630) has the molecular formula C54H80O7 and a molecular weight of 841.23 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate
PubChem CID23724630
Molecular FormulaC54H80O7
Molecular Weight841.23 g/mol
Exact Mass840.59
IUPAC Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate
SMILESCC1=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](OC3O[C@H](COC(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C54H80O7/c1-37(2)20-13-16-28-48(55)59-36-47-49(56)50(57)51(58)52(61-47)60-44-34-43(8)46(54(11,12)35-44)32-30-41(6)26-18-24-39(4)22-15-14-21-38(3)23-17-25-40(5)29-31-45-42(7)27-19-33-53(45,9)10/h14-15,17-18,21-26,29-32,37,44,47,49-52,56-58H,13,16,19-20,27-28,33-36H2,1-12H3/b15-14+,23-17+,24-18+,31-29+,32-30+,38-21+,39-22+,40-25+,41-26+/t44-,47-,49-,50+,51-,52?/m1/s1
InChIKeyWTLSTVUGHKXZSW-DLXZQCMGSA-N
XLogP12.17
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.23
LogP ≤ 512.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate (CID 23724630) is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate 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](OC3O[C@H](COC(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate?
The InChIKey is WTLSTVUGHKXZSW-DLXZQCMGSA-N. The full InChI is InChI=1S/C54H80O7/c1-37(2)20-13-16-28-48(55)59-36-47-49(56)50(57)51(58)52(61-47)60-44-34-43(8)46(54(11,12)35-44)32-30-41(6)26-18-24-39(4)22-15-14-21-38(3)23-17-25-40(5)29-31-45-42(7)27-19-33-53(45,9)10/h14-15,17-18,21-26,29-32,37,44,47,49-52,56-58H,13,16,19-20,27-28,33-36H2,1-12H3/b15-14+,23-17+,24-18+,31-29+,32-30+,38-21+,39-22+,40-25+,41-26+/t44-,47-,49-,50+,51-,52?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate?
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate has a molecular weight of 841.23 g/mol, XLogP of 12.17, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 6-methylheptanoate is sourced from PubChem (CID 23724630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).