(3E,5E,7E,9E,11E,14S,16S,18S,20R,24S,26S,36R)-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 162899196

IUPAC(3E,5E,7E,9E,11E,14S,16S,18S,20R,24S,26S,36R)-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\C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CC(=O)C[C@@H](O)C[C@H](O)CC(=O)CCCCCCC[C@H](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+/t30-,32-,33+,34-,35-,36+,38+/m0/s1
InChIKeyYHVUXVJMFMUNKX-AURJEOGWSA-N
MW690.92 g/mol
LogP4.89
Rot. Bonds1

About (3E,5E,7E,9E,11E,14S,16S,18S,20R,24S,26S,36R)-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,14S,16S,18S,20R,24S,26S,36R)-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 162899196) has the molecular formula C39H62O10 and a molecular weight of 690.92 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,14S,16S,18S,20R,24S,26S,36R)-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,14S,16S,18S,20R,24S,26S,36R)-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 CID162899196
Molecular FormulaC39H62O10
Molecular Weight690.92 g/mol
Exact Mass690.43
IUPAC Name(3E,5E,7E,9E,11E,14S,16S,18S,20R,24S,26S,36R)-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\C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CC(=O)C[C@@H](O)C[C@H](O)CC(=O)CCCCCCC[C@H](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+/t30-,32-,33+,34-,35-,36+,38+/m0/s1
InChIKeyYHVUXVJMFMUNKX-AURJEOGWSA-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,14S,16S,18S,20R,24S,26S,36R)-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

Related Compounds

14,16,20,22,24,26,28,30,32-nonahydroxy-3,35-dimethyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11-pentaene-2,18-dione
CID 162941715
(3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one
CID 162865717
(3E,5E,7E,9E,11E,13E,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one
CID 59052874
(3Z,5Z,7Z,9Z,12S,13Z,15Z,17R,20S,22S)-12,20-dihydroxy-22-[(1R,2R)-1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]-3,13,17-trimethyl-1-oxacyclodocosa-3,5,7,9,13,15-hexaen-2-one
CID 162816289
8,14-dihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione
CID 72731979
(10R,12R,14R,26S)-10,12,14-trihydroxy-19,26-dimethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one
CID 139587895
cis-(3S,5R)-3,5-dihydroxycyclohexan-1-one
CID 124561770
(3E,5E,7E,9E,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
CID 146684569
(3E,5Z,7E,9Z,11E,29E)-32-butan-2-yl-14,16,18,20,22,24,26,28-octahydroxy-31-methyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
CID 146684573
(15E,17E,19E,21E,23E)-13-butan-2-yl-1,3,9,29-tetrahydroxy-25-(5-hydroxyoxan-2-yl)oxy-28-methyl-12,31-dioxabicyclo[25.3.1]hentriaconta-15,17,19,21,23-pentaene-7,11-dione
CID 145040907
(5E,7E,9E,11E,13E,15E,18S,20S,22S,23E,26S,27E,30S,32S,34S)-18,20,22,26,30,32-hexahydroxy-34-methyl-1-oxacyclotetratriaconta-5,7,9,11,13,15,23,27-octaen-2-one
CID 146683204
3-methylcyclopentadecane-1,5-diol;3-methylcyclopentadecane-1,5-dione;14-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 165042235

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E,14S,16S,18S,20R,24S,26S,36R)-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,14S,16S,18S,20R,24S,26S,36R)-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 162899196) is (3E,5E,7E,9E,11E,14S,16S,18S,20R,24S,26S,36R)-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,14S,16S,18S,20R,24S,26S,36R)-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,14S,16S,18S,20R,24S,26S,36R)-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\C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CC(=O)C[C@@H](O)C[C@H](O)CC(=O)CCCCCCC[C@H](C(C)C)OC1=O.
What is the InChIKey of (3E,5E,7E,9E,11E,14S,16S,18S,20R,24S,26S,36R)-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-AURJEOGWSA-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+/t30-,32-,33+,34-,35-,36+,38+/m0/s1.
What are the key properties of (3E,5E,7E,9E,11E,14S,16S,18S,20R,24S,26S,36R)-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,14S,16S,18S,20R,24S,26S,36R)-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,14S,16S,18S,20R,24S,26S,36R)-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 162899196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).