(4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione

C29H45NO4 — CID 143852170

IUPAC(4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione
SMILESCC/C(C)=C/C(O)CCC(Nc1ccccc1)[C@@H](C)CC(C)C(=O)CC(O)/C(C)=C/CC(C)=O
InChIInChI=1S/C29H45NO4/c1-7-20(2)17-26(32)15-16-27(30-25-11-9-8-10-12-25)22(4)18-23(5)29(34)19-28(33)21(3)13-14-24(6)31/h8-13,17,22-23,26-28,30,32-33H,7,14-16,18-19H2,1-6H3/b20-17+,21-13+/t22-,23?,26?,27?,28?/m0/s1
InChIKeyVOSYICNDTOYSDC-YJWARLKUSA-N
MW471.68 g/mol
LogP5.87
Rot. Bonds16

About (4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione

(4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione (PubChem CID 143852170) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is (4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione.

Molecular Properties

Compound Name(4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione
PubChem CID143852170
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name(4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione
SMILESCC/C(C)=C/C(O)CCC(Nc1ccccc1)[C@@H](C)CC(C)C(=O)CC(O)/C(C)=C/CC(C)=O
InChIInChI=1S/C29H45NO4/c1-7-20(2)17-26(32)15-16-27(30-25-11-9-8-10-12-25)22(4)18-23(5)29(34)19-28(33)21(3)13-14-24(6)31/h8-13,17,22-23,26-28,30,32-33H,7,14-16,18-19H2,1-6H3/b20-17+,21-13+/t22-,23?,26?,27?,28?/m0/s1
InChIKeyVOSYICNDTOYSDC-YJWARLKUSA-N
XLogP5.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione?
The IUPAC name of (4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione (CID 143852170) is (4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione.
What is the SMILES notation for (4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione?
The canonical SMILES for (4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione is CC/C(C)=C/C(O)CCC(Nc1ccccc1)[C@@H](C)CC(C)C(=O)CC(O)/C(C)=C/CC(C)=O.
What is the InChIKey of (4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione?
The InChIKey is VOSYICNDTOYSDC-YJWARLKUSA-N. The full InChI is InChI=1S/C29H45NO4/c1-7-20(2)17-26(32)15-16-27(30-25-11-9-8-10-12-25)22(4)18-23(5)29(34)19-28(33)21(3)13-14-24(6)31/h8-13,17,22-23,26-28,30,32-33H,7,14-16,18-19H2,1-6H3/b20-17+,21-13+/t22-,23?,26?,27?,28?/m0/s1.
What are the key properties of (4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione?
(4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione has a molecular weight of 471.68 g/mol, XLogP of 5.87, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,11S,16E)-12-anilino-6,15-dihydroxy-5,9,11,17-tetramethylnonadeca-4,16-diene-2,8-dione is sourced from PubChem (CID 143852170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).