(4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one

C34H52O8 — CID 76764538

IUPAC(4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one
SMILESCC[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](O)C[C@@H]1C[C@H](O)C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)c2cc(O)c(C)cc2C(=O)O1
InChIInChI=1S/C34H52O8/c1-8-19(2)33(40)24(7)31(38)17-26(36)16-27-15-25(35)13-12-22(5)32(39)21(4)11-9-10-20(3)28-18-30(37)23(6)14-29(28)34(41)42-27/h9-12,14,18-19,21,24-27,31-33,35-40H,8,13,15-17H2,1-7H3/b11-9+,20-10+,22-12+/t19-,21-,24-,25+,26+,27-,31-,32-,33+/m0/s1
InChIKeyFBWPGOBFMQICCV-MLPRJESZSA-N
MW588.78 g/mol
LogP4.83
Rot. Bonds8

About (4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one

(4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one (PubChem CID 76764538) has the molecular formula C34H52O8 and a molecular weight of 588.78 g/mol. Its IUPAC name is (4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one.

Molecular Properties

Compound Name(4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one
PubChem CID76764538
Molecular FormulaC34H52O8
Molecular Weight588.78 g/mol
Exact Mass588.37
IUPAC Name(4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one
SMILESCC[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](O)C[C@@H]1C[C@H](O)C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)c2cc(O)c(C)cc2C(=O)O1
InChIInChI=1S/C34H52O8/c1-8-19(2)33(40)24(7)31(38)17-26(36)16-27-15-25(35)13-12-22(5)32(39)21(4)11-9-10-20(3)28-18-30(37)23(6)14-29(28)34(41)42-27/h9-12,14,18-19,21,24-27,31-33,35-40H,8,13,15-17H2,1-7H3/b11-9+,20-10+,22-12+/t19-,21-,24-,25+,26+,27-,31-,32-,33+/m0/s1
InChIKeyFBWPGOBFMQICCV-MLPRJESZSA-N
XLogP4.83
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one?
The IUPAC name of (4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one (CID 76764538) is (4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one.
What is the SMILES notation for (4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one?
The canonical SMILES for (4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one is CC[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](O)C[C@@H]1C[C@H](O)C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)c2cc(O)c(C)cc2C(=O)O1.
What is the InChIKey of (4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one?
The InChIKey is FBWPGOBFMQICCV-MLPRJESZSA-N. The full InChI is InChI=1S/C34H52O8/c1-8-19(2)33(40)24(7)31(38)17-26(36)16-27-15-25(35)13-12-22(5)32(39)21(4)11-9-10-20(3)28-18-30(37)23(6)14-29(28)34(41)42-27/h9-12,14,18-19,21,24-27,31-33,35-40H,8,13,15-17H2,1-7H3/b11-9+,20-10+,22-12+/t19-,21-,24-,25+,26+,27-,31-,32-,33+/m0/s1.
What are the key properties of (4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one?
(4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one has a molecular weight of 588.78 g/mol, XLogP of 4.83, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,8E,10S,11S,12E,14E)-6,10,18-trihydroxy-9,11,15,19-tetramethyl-4-[(2S,4S,5S,6R,7S)-2,4,6-trihydroxy-5,7-dimethylnonyl]-3-oxabicyclo[14.4.0]icosa-1(16),8,12,14,17,19-hexaen-2-one is sourced from PubChem (CID 76764538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).