(3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one

C27H37NO2 — CID 139255877

IUPAC(3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one
SMILESCCC/C=C/CC1/C=C/C=C(C)/C=C/C=C\CC(O)C/C=C(C)/C=C/C=C/C(=O)N1
InChIInChI=1S/C27H37NO2/c1-4-5-6-9-17-25-18-13-16-23(2)14-8-7-10-19-26(29)22-21-24(3)15-11-12-20-27(30)28-25/h6-16,18,20-21,25-26,29H,4-5,17,19,22H2,1-3H3,(H,28,30)/b9-6+,10-7-,14-8+,15-11+,18-13+,20-12+,23-16+,24-21+
InChIKeyKYBFWJMEYRPLFY-XMSSNXPISA-N
MW407.60 g/mol
LogP6.05
Rot. Bonds4

About (3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one

(3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one (PubChem CID 139255877) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one
PubChem CID139255877
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name(3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one
SMILESCCC/C=C/CC1/C=C/C=C(C)/C=C/C=C\CC(O)C/C=C(C)/C=C/C=C/C(=O)N1
InChIInChI=1S/C27H37NO2/c1-4-5-6-9-17-25-18-13-16-23(2)14-8-7-10-19-26(29)22-21-24(3)15-11-12-20-27(30)28-25/h6-16,18,20-21,25-26,29H,4-5,17,19,22H2,1-3H3,(H,28,30)/b9-6+,10-7-,14-8+,15-11+,18-13+,20-12+,23-16+,24-21+
InChIKeyKYBFWJMEYRPLFY-XMSSNXPISA-N
XLogP6.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one?
The IUPAC name of (3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one (CID 139255877) is (3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one.
What is the SMILES notation for (3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one?
The canonical SMILES for (3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one is CCC/C=C/CC1/C=C/C=C(C)/C=C/C=C\CC(O)C/C=C(C)/C=C/C=C/C(=O)N1.
What is the InChIKey of (3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one?
The InChIKey is KYBFWJMEYRPLFY-XMSSNXPISA-N. The full InChI is InChI=1S/C27H37NO2/c1-4-5-6-9-17-25-18-13-16-23(2)14-8-7-10-19-26(29)22-21-24(3)15-11-12-20-27(30)28-25/h6-16,18,20-21,25-26,29H,4-5,17,19,22H2,1-3H3,(H,28,30)/b9-6+,10-7-,14-8+,15-11+,18-13+,20-12+,23-16+,24-21+.
What are the key properties of (3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one?
(3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one has a molecular weight of 407.60 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,12Z,14E,16E,18E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,16-dimethyl-1-azacycloicosa-3,5,7,12,14,16,18-heptaen-2-one is sourced from PubChem (CID 139255877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).