(3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one

C30H40O3 — CID 59713312

IUPAC(3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one
SMILESC/C=C/C=C/C=C/C=C/C=C/C(O)C(C)C(O)C(C)/C=C/C/C=C/C=C/C=C/C=C/C(C)=O
InChIInChI=1S/C30H40O3/c1-5-6-7-8-9-11-16-19-22-25-29(32)28(4)30(33)26(2)23-20-17-14-12-10-13-15-18-21-24-27(3)31/h5-16,18-26,28-30,32-33H,17H2,1-4H3/b6-5+,8-7+,11-9+,13-10+,14-12+,18-15+,19-16+,23-20+,24-21+,25-22+
InChIKeyXSHHGBWTXGPQFX-NKKUSKPHSA-N
MW448.65 g/mol
LogP6.54
Rot. Bonds15

About (3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one

(3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one (PubChem CID 59713312) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is (3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one
PubChem CID59713312
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Name(3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one
SMILESC/C=C/C=C/C=C/C=C/C=C/C(O)C(C)C(O)C(C)/C=C/C/C=C/C=C/C=C/C=C/C(C)=O
InChIInChI=1S/C30H40O3/c1-5-6-7-8-9-11-16-19-22-25-29(32)28(4)30(33)26(2)23-20-17-14-12-10-13-15-18-21-24-27(3)31/h5-16,18-26,28-30,32-33H,17H2,1-4H3/b6-5+,8-7+,11-9+,13-10+,14-12+,18-15+,19-16+,23-20+,24-21+,25-22+
InChIKeyXSHHGBWTXGPQFX-NKKUSKPHSA-N
XLogP6.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one?
The IUPAC name of (3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one (CID 59713312) is (3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one.
What is the SMILES notation for (3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one?
The canonical SMILES for (3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one is C/C=C/C=C/C=C/C=C/C=C/C(O)C(C)C(O)C(C)/C=C/C/C=C/C=C/C=C/C=C/C(C)=O.
What is the InChIKey of (3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one?
The InChIKey is XSHHGBWTXGPQFX-NKKUSKPHSA-N. The full InChI is InChI=1S/C30H40O3/c1-5-6-7-8-9-11-16-19-22-25-29(32)28(4)30(33)26(2)23-20-17-14-12-10-13-15-18-21-24-27(3)31/h5-16,18-26,28-30,32-33H,17H2,1-4H3/b6-5+,8-7+,11-9+,13-10+,14-12+,18-15+,19-16+,23-20+,24-21+,25-22+.
What are the key properties of (3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one?
(3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one has a molecular weight of 448.65 g/mol, XLogP of 6.54, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E,12E,18E,20E,22E,24E,26E)-15,17-dihydroxy-14,16-dimethyloctacosa-3,5,7,9,12,18,20,22,24,26-decaen-2-one is sourced from PubChem (CID 59713312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).