9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione

C49H90O14 — CID 85175695

IUPAC9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
SMILESCC(C)CCCCCCCCCCCCC1OC2OC(COC(=O)C(C)C(CCCCCCCCCCCC(C)C)OC3OC(COC(=O)C1C)C(O)C(O)C3O)C(O)C(O)C2O
InChIInChI=1S/C49H90O14/c1-32(2)26-22-18-14-10-7-8-12-16-20-24-28-36-34(5)46(56)58-30-39-41(51)43(53)45(55)49(63-39)61-37(29-25-21-17-13-9-11-15-19-23-27-33(3)4)35(6)47(57)59-31-38-40(50)42(52)44(54)48(60-36)62-38/h32-45,48-55H,7-31H2,1-6H3
InChIKeySZHMRPYSSMQZCP-UHFFFAOYSA-N
MW903.24 g/mol
LogP7.03
Rot. Bonds25

About 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione

9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione (PubChem CID 85175695) has the molecular formula C49H90O14 and a molecular weight of 903.24 g/mol. Its IUPAC name is 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione.

Molecular Properties

Compound Name9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
PubChem CID85175695
Molecular FormulaC49H90O14
Molecular Weight903.24 g/mol
Exact Mass902.63
IUPAC Name9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
SMILESCC(C)CCCCCCCCCCCCC1OC2OC(COC(=O)C(C)C(CCCCCCCCCCCC(C)C)OC3OC(COC(=O)C1C)C(O)C(O)C3O)C(O)C(O)C2O
InChIInChI=1S/C49H90O14/c1-32(2)26-22-18-14-10-7-8-12-16-20-24-28-36-34(5)46(56)58-30-39-41(51)43(53)45(55)49(63-39)61-37(29-25-21-17-13-9-11-15-19-23-27-33(3)4)35(6)47(57)59-31-38-40(50)42(52)44(54)48(60-36)62-38/h32-45,48-55H,7-31H2,1-6H3
InChIKeySZHMRPYSSMQZCP-UHFFFAOYSA-N
XLogP7.03
TPSA210.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500903.24
LogP ≤ 57.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?
The IUPAC name of 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione (CID 85175695) is 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione.
What is the SMILES notation for 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?
The canonical SMILES for 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione is CC(C)CCCCCCCCCCCCC1OC2OC(COC(=O)C(C)C(CCCCCCCCCCCC(C)C)OC3OC(COC(=O)C1C)C(O)C(O)C3O)C(O)C(O)C2O.
What is the InChIKey of 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?
The InChIKey is SZHMRPYSSMQZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H90O14/c1-32(2)26-22-18-14-10-7-8-12-16-20-24-28-36-34(5)46(56)58-30-39-41(51)43(53)45(55)49(63-39)61-37(29-25-21-17-13-9-11-15-19-23-27-33(3)4)35(6)47(57)59-31-38-40(50)42(52)44(54)48(60-36)62-38/h32-45,48-55H,7-31H2,1-6H3.
What are the key properties of 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?
9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione has a molecular weight of 903.24 g/mol, XLogP of 7.03, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3-(13-methyltetradecyl)-14-(12-methyltridecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione is sourced from PubChem (CID 85175695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).