[(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate

C36H60N2O7 — CID 53379512

IUPAC[(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate
SMILESCCCC[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)CCOC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C36H60N2O7/c1-10-11-13-25(4)34(45-36(37)43)28(7)33(41)27(6)21-23(2)20-26(5)32(40)24(3)16-17-31(39)18-19-44-35(42)29-14-12-15-30(22-29)38(8)9/h12,14-17,20,22,24-28,31-34,39-41H,10-11,13,18-19,21H2,1-9H3,(H2,37,43)/b17-16-,23-20-/t24-,25-,26-,27-,28-,31+,32-,33+,34-/m0/s1
InChIKeyDJGQJZJJYVQXAJ-YBVGALNDSA-N
MW632.88 g/mol
LogP6.11
Rot. Bonds20

About [(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate

[(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate (PubChem CID 53379512) has the molecular formula C36H60N2O7 and a molecular weight of 632.88 g/mol. Its IUPAC name is [(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate
PubChem CID53379512
Molecular FormulaC36H60N2O7
Molecular Weight632.88 g/mol
Exact Mass632.44
IUPAC Name[(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate
SMILESCCCC[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)CCOC(=O)c1cccc(N(C)C)c1
InChIInChI=1S/C36H60N2O7/c1-10-11-13-25(4)34(45-36(37)43)28(7)33(41)27(6)21-23(2)20-26(5)32(40)24(3)16-17-31(39)18-19-44-35(42)29-14-12-15-30(22-29)38(8)9/h12,14-17,20,22,24-28,31-34,39-41H,10-11,13,18-19,21H2,1-9H3,(H2,37,43)/b17-16-,23-20-/t24-,25-,26-,27-,28-,31+,32-,33+,34-/m0/s1
InChIKeyDJGQJZJJYVQXAJ-YBVGALNDSA-N
XLogP6.11
TPSA142.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate?
The IUPAC name of [(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate (CID 53379512) is [(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate is CCCC[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)CCOC(=O)c1cccc(N(C)C)c1.
What is the InChIKey of [(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate?
The InChIKey is DJGQJZJJYVQXAJ-YBVGALNDSA-N. The full InChI is InChI=1S/C36H60N2O7/c1-10-11-13-25(4)34(45-36(37)43)28(7)33(41)27(6)21-23(2)20-26(5)32(40)24(3)16-17-31(39)18-19-44-35(42)29-14-12-15-30(22-29)38(8)9/h12,14-17,20,22,24-28,31-34,39-41H,10-11,13,18-19,21H2,1-9H3,(H2,37,43)/b17-16-,23-20-/t24-,25-,26-,27-,28-,31+,32-,33+,34-/m0/s1.
What are the key properties of [(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate?
[(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate has a molecular weight of 632.88 g/mol, XLogP of 6.11, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4Z,6S,7S,8S,9Z,12S,13R,14S,15S,16S)-15-carbamoyloxy-3,7,13-trihydroxy-6,8,10,12,14,16-hexamethylicosa-4,9-dienyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 53379512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).