(3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one

C29H39NO3 — CID 102169033

IUPAC(3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
SMILESCCC/C=C/C=C/CC1C/C=C/C=C(C)/C=C/C=C/C(O)C(O)/C=C(C)/C=C/C=C/C(=O)N1
InChIInChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33)/b7-6+,9-8+,13-10+,17-11+,18-12+,21-14+,22-15+,24-16+,25-23+
InChIKeyQUZNSWBEDCHESP-KLYFDHOZSA-N
MW449.64 g/mol
LogP5.57
Rot. Bonds5

About (3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one

(3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one (PubChem CID 102169033) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is (3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
PubChem CID102169033
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name(3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
SMILESCCC/C=C/C=C/CC1C/C=C/C=C(C)/C=C/C=C/C(O)C(O)/C=C(C)/C=C/C=C/C(=O)N1
InChIInChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33)/b7-6+,9-8+,13-10+,17-11+,18-12+,21-14+,22-15+,24-16+,25-23+
InChIKeyQUZNSWBEDCHESP-KLYFDHOZSA-N
XLogP5.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
The IUPAC name of (3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one (CID 102169033) is (3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one.
What is the SMILES notation for (3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
The canonical SMILES for (3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one is CCC/C=C/C=C/CC1C/C=C/C=C(C)/C=C/C=C/C(O)C(O)/C=C(C)/C=C/C=C/C(=O)N1.
What is the InChIKey of (3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
The InChIKey is QUZNSWBEDCHESP-KLYFDHOZSA-N. The full InChI is InChI=1S/C29H39NO3/c1-4-5-6-7-8-9-19-26-20-13-10-16-24(2)17-11-14-21-27(31)28(32)23-25(3)18-12-15-22-29(33)30-26/h6-18,21-23,26-28,31-32H,4-5,19-20H2,1-3H3,(H,30,33)/b7-6+,9-8+,13-10+,17-11+,18-12+,21-14+,22-15+,24-16+,25-23+.
What are the key properties of (3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
(3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one has a molecular weight of 449.64 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,11E,13E,15E,17E)-9,10-dihydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one is sourced from PubChem (CID 102169033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).