(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one

C30H54O7 — CID 102413097

IUPAC(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](O)C(=O)C[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C
InChIInChI=1S/C30H54O7/c1-10-12-13-18(4)27(34)22(8)29(36)20(6)15-25(32)26(33)16-24(31)21(7)30(37)23(9)28(35)19(5)14-17(3)11-2/h10-13,18-25,27-32,34-37H,1,14-16H2,2-9H3/b13-12-,17-11+/t18-,19-,20-,21+,22-,23+,24+,25-,27-,28-,29-,30-/m0/s1
InChIKeyHXYHRZIVBMFYME-BXEVLLPUSA-N
MW526.76 g/mol
LogP3.42
Rot. Bonds18

About (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one

(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one (PubChem CID 102413097) has the molecular formula C30H54O7 and a molecular weight of 526.76 g/mol. Its IUPAC name is (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one.

Molecular Properties

Compound Name(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one
PubChem CID102413097
Molecular FormulaC30H54O7
Molecular Weight526.76 g/mol
Exact Mass526.39
IUPAC Name(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one
SMILESC=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](O)C(=O)C[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C
InChIInChI=1S/C30H54O7/c1-10-12-13-18(4)27(34)22(8)29(36)20(6)15-25(32)26(33)16-24(31)21(7)30(37)23(9)28(35)19(5)14-17(3)11-2/h10-13,18-25,27-32,34-37H,1,14-16H2,2-9H3/b13-12-,17-11+/t18-,19-,20-,21+,22-,23+,24+,25-,27-,28-,29-,30-/m0/s1
InChIKeyHXYHRZIVBMFYME-BXEVLLPUSA-N
XLogP3.42
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 53.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one 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

monacolin J acid
CID 9840816
monacolin J carboxylate
CID 29918871
ML-236A carboxylate
CID 134716715
(E,4S,8R,11S,12S,13R,15S,16R)-8,11,12,13,15,16-hexahydroxy-4,8,12,16-tetramethyloctadec-5-en-7-one
CID 162935717
(4R,5S,14S)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9-diene-1,6-dione
CID 163185738
CID 10065610
CID 10065610
1,3-Capryloyl-2-arachidonoyl glycerol
CID 129726654
1,3-Capryloyl-2-gamma-linolenoyl glycerol
CID 129730337
1,2-Linoleoyl-linolenoyl-glycerol
CID 129854470
(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one
CID 25108385
1-Palmitoyl-2-palmitoleoyl-acetyl glycerol
CID 129725097
Caprylyl-linolenyl glycerol
CID 129854197

Frequently Asked Questions

What is the IUPAC name of (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one?
The IUPAC name of (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one (CID 102413097) is (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one.
What is the SMILES notation for (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one?
The canonical SMILES for (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one is C=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@H](O)C(=O)C[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C.
What is the InChIKey of (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one?
The InChIKey is HXYHRZIVBMFYME-BXEVLLPUSA-N. The full InChI is InChI=1S/C30H54O7/c1-10-12-13-18(4)27(34)22(8)29(36)20(6)15-25(32)26(33)16-24(31)21(7)30(37)23(9)28(35)19(5)14-17(3)11-2/h10-13,18-25,27-32,34-37H,1,14-16H2,2-9H3/b13-12-,17-11+/t18-,19-,20-,21+,22-,23+,24+,25-,27-,28-,29-,30-/m0/s1.
What are the key properties of (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one?
(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one has a molecular weight of 526.76 g/mol, XLogP of 3.42, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-6,8,11,14,16,18-hexahydroxy-5,7,9,15,17,19,21-heptamethyltricosa-1,3,21-trien-12-one is sourced from PubChem (CID 102413097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).