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

C50H92O14 — CID 72823647

IUPAC9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
SMILESCC(C)CCCCCCCCCCCCC1OC2OC(COC(=O)C(C)C(CCCCCCCCCCCCC(C)C)OC3OC(COC(=O)C1C)C(O)C(O)C3O)C(O)C(O)C2O
InChIInChI=1S/C50H92O14/c1-33(2)27-23-19-15-11-7-9-13-17-21-25-29-37-35(5)47(57)59-31-40-42(52)44(54)46(56)50(64-40)62-38(30-26-22-18-14-10-8-12-16-20-24-28-34(3)4)36(6)48(58)60-32-39-41(51)43(53)45(55)49(61-37)63-39/h33-46,49-56H,7-32H2,1-6H3
InChIKeyTURVNPRDJNOSQM-UHFFFAOYSA-N
MW917.27 g/mol
LogP7.42
Rot. Bonds26

About 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-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-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione (PubChem CID 72823647) has the molecular formula C50H92O14 and a molecular weight of 917.27 g/mol. Its IUPAC name is 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-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-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
PubChem CID72823647
Molecular FormulaC50H92O14
Molecular Weight917.27 g/mol
Exact Mass916.65
IUPAC Name9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
SMILESCC(C)CCCCCCCCCCCCC1OC2OC(COC(=O)C(C)C(CCCCCCCCCCCCC(C)C)OC3OC(COC(=O)C1C)C(O)C(O)C3O)C(O)C(O)C2O
InChIInChI=1S/C50H92O14/c1-33(2)27-23-19-15-11-7-9-13-17-21-25-29-37-35(5)47(57)59-31-40-42(52)44(54)46(56)50(64-40)62-38(30-26-22-18-14-10-8-12-16-20-24-28-34(3)4)36(6)48(58)60-32-39-41(51)43(53)45(55)49(61-37)63-39/h33-46,49-56H,7-32H2,1-6H3
InChIKeyTURVNPRDJNOSQM-UHFFFAOYSA-N
XLogP7.42
TPSA210.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500917.27
LogP ≤ 57.42
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-3,14-bis(13-methyltetradecyl)-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-3,14-bis(13-methyltetradecyl)-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-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione (CID 72823647) is 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-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-3,14-bis(13-methyltetradecyl)-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-3,14-bis(13-methyltetradecyl)-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(CCCCCCCCCCCCC(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-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?
The InChIKey is TURVNPRDJNOSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H92O14/c1-33(2)27-23-19-15-11-7-9-13-17-21-25-29-37-35(5)47(57)59-31-40-42(52)44(54)46(56)50(64-40)62-38(30-26-22-18-14-10-8-12-16-20-24-28-34(3)4)36(6)48(58)60-32-39-41(51)43(53)45(55)49(61-37)63-39/h33-46,49-56H,7-32H2,1-6H3.
What are the key properties of 9,10,11,20,21,22-hexahydroxy-4,15-dimethyl-3,14-bis(13-methyltetradecyl)-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-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione has a molecular weight of 917.27 g/mol, XLogP of 7.42, 26 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-3,14-bis(13-methyltetradecyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione is sourced from PubChem (CID 72823647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).