1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol

C58H78O8S3 — CID 86637461

IUPAC1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol
SMILESCC(=CCC(C=C(C)CCC=C(C)C(O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)CCC=C(C)C(O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C58H78O8S3/c1-41(24-20-26-45(5)53(59)55(51-43(3)28-22-38-57(51,7)8)68(63,64)48-32-16-12-17-33-48)36-37-50(67(61,62)47-30-14-11-15-31-47)40-42(2)25-21-27-46(6)54(60)56(52-44(4)29-23-39-58(52,9)10)69(65,66)49-34-18-13-19-35-49/h11-19,26-27,30-36,40,50,53-56,59-60H,20-25,28-29,37-39H2,1-10H3
InChIKeyMDSDYOAFPMSQNO-UHFFFAOYSA-N
MW999.45 g/mol
LogP13.02
Rot. Bonds21

About 1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol

1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol (PubChem CID 86637461) has the molecular formula C58H78O8S3 and a molecular weight of 999.45 g/mol. Its IUPAC name is 1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol.

Molecular Properties

Compound Name1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol
PubChem CID86637461
Molecular FormulaC58H78O8S3
Molecular Weight999.45 g/mol
Exact Mass998.49
IUPAC Name1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol
SMILESCC(=CCC(C=C(C)CCC=C(C)C(O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)CCC=C(C)C(O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C58H78O8S3/c1-41(24-20-26-45(5)53(59)55(51-43(3)28-22-38-57(51,7)8)68(63,64)48-32-16-12-17-33-48)36-37-50(67(61,62)47-30-14-11-15-31-47)40-42(2)25-21-27-46(6)54(60)56(52-44(4)29-23-39-58(52,9)10)69(65,66)49-34-18-13-19-35-49/h11-19,26-27,30-36,40,50,53-56,59-60H,20-25,28-29,37-39H2,1-10H3
InChIKeyMDSDYOAFPMSQNO-UHFFFAOYSA-N
XLogP13.02
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.45
LogP ≤ 513.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol?
The IUPAC name of 1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol (CID 86637461) is 1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol.
What is the SMILES notation for 1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol?
The canonical SMILES for 1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol is CC(=CCC(C=C(C)CCC=C(C)C(O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)CCC=C(C)C(O)C(C1=C(C)CCCC1(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol?
The InChIKey is MDSDYOAFPMSQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H78O8S3/c1-41(24-20-26-45(5)53(59)55(51-43(3)28-22-38-57(51,7)8)68(63,64)48-32-16-12-17-33-48)36-37-50(67(61,62)47-30-14-11-15-31-47)40-42(2)25-21-27-46(6)54(60)56(52-44(4)29-23-39-58(52,9)10)69(65,66)49-34-18-13-19-35-49/h11-19,26-27,30-36,40,50,53-56,59-60H,20-25,28-29,37-39H2,1-10H3.
What are the key properties of 1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol?
1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol has a molecular weight of 999.45 g/mol, XLogP of 13.02, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,18-tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraene-2,17-diol is sourced from PubChem (CID 86637461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).