(3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione

C39H62O10 — CID 6444203

IUPAC(3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione
SMILESC/C1=C\C=C\C=C\C=C\C=C\CC(O)CC(O)CC(O)CC(O)CC(=O)CC(O)CC(O)CC(=O)CCCCCCCC(C(C)C)OC1=O
InChIInChI=1S/C39H62O10/c1-28(2)38-20-16-12-8-11-15-19-31(41)22-33(43)24-35(45)26-37(47)27-36(46)25-34(44)23-32(42)21-30(40)18-14-10-7-5-4-6-9-13-17-29(3)39(48)49-38/h4-7,9-10,13-14,17,28,30,32-36,38,40,42-46H,8,11-12,15-16,18-27H2,1-3H3/b6-4+,7-5+,13-9+,14-10+,29-17+
InChIKeyYHVUXVJMFMUNKX-YQMHJARZSA-N
MW690.92 g/mol
LogP4.89
Rot. Bonds1

About (3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione

(3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione (PubChem CID 6444203) has the molecular formula C39H62O10 and a molecular weight of 690.92 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione.

Molecular Properties

Compound Name(3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione
PubChem CID6444203
Molecular FormulaC39H62O10
Molecular Weight690.92 g/mol
Exact Mass690.43
IUPAC Name(3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione
SMILESC/C1=C\C=C\C=C\C=C\C=C\CC(O)CC(O)CC(O)CC(O)CC(=O)CC(O)CC(O)CC(=O)CCCCCCCC(C(C)C)OC1=O
InChIInChI=1S/C39H62O10/c1-28(2)38-20-16-12-8-11-15-19-31(41)22-33(43)24-35(45)26-37(47)27-36(46)25-34(44)23-32(42)21-30(40)18-14-10-7-5-4-6-9-13-17-29(3)39(48)49-38/h4-7,9-10,13-14,17,28,30,32-36,38,40,42-46H,8,11-12,15-16,18-27H2,1-3H3/b6-4+,7-5+,13-9+,14-10+,29-17+
InChIKeyYHVUXVJMFMUNKX-YQMHJARZSA-N
XLogP4.89
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 54.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione?
The IUPAC name of (3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione (CID 6444203) is (3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione.
What is the SMILES notation for (3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione?
The canonical SMILES for (3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione is C/C1=C\C=C\C=C\C=C\C=C\CC(O)CC(O)CC(O)CC(O)CC(=O)CC(O)CC(O)CC(=O)CCCCCCCC(C(C)C)OC1=O.
What is the InChIKey of (3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione?
The InChIKey is YHVUXVJMFMUNKX-YQMHJARZSA-N. The full InChI is InChI=1S/C39H62O10/c1-28(2)38-20-16-12-8-11-15-19-31(41)22-33(43)24-35(45)26-37(47)27-36(46)25-34(44)23-32(42)21-30(40)18-14-10-7-5-4-6-9-13-17-29(3)39(48)49-38/h4-7,9-10,13-14,17,28,30,32-36,38,40,42-46H,8,11-12,15-16,18-27H2,1-3H3/b6-4+,7-5+,13-9+,14-10+,29-17+.
What are the key properties of (3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione?
(3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione has a molecular weight of 690.92 g/mol, XLogP of 4.89, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E,11E)-14,16,18,20,24,26-hexahydroxy-3-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,22,28-trione is sourced from PubChem (CID 6444203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).