(3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one

C27H37NO2 — CID 10409139

IUPAC(3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
SMILESCCC/C=C/CC1C/C=C/C=C(C)/C=C/C=C\C(O)C/C=C(C)/C=C/C=C/C(=O)N1
InChIInChI=1S/C27H37NO2/c1-4-5-6-7-17-25-18-11-8-14-23(2)15-9-12-19-26(29)22-21-24(3)16-10-13-20-27(30)28-25/h6-16,19-21,25-26,29H,4-5,17-18,22H2,1-3H3,(H,28,30)/b7-6+,11-8+,15-9+,16-10+,19-12-,20-13+,23-14+,24-21+
InChIKeyUMYFIUGQWGBKLX-MMJNJZBSSA-N
MW407.60 g/mol
LogP6.05
Rot. Bonds4

About (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one

(3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one (PubChem CID 10409139) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
PubChem CID10409139
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name(3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
SMILESCCC/C=C/CC1C/C=C/C=C(C)/C=C/C=C\C(O)C/C=C(C)/C=C/C=C/C(=O)N1
InChIInChI=1S/C27H37NO2/c1-4-5-6-7-17-25-18-11-8-14-23(2)15-9-12-19-26(29)22-21-24(3)16-10-13-20-27(30)28-25/h6-16,19-21,25-26,29H,4-5,17-18,22H2,1-3H3,(H,28,30)/b7-6+,11-8+,15-9+,16-10+,19-12-,20-13+,23-14+,24-21+
InChIKeyUMYFIUGQWGBKLX-MMJNJZBSSA-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,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-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,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
The IUPAC name of (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one (CID 10409139) is (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one.
What is the SMILES notation for (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
The canonical SMILES for (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one is CCC/C=C/CC1C/C=C/C=C(C)/C=C/C=C\C(O)C/C=C(C)/C=C/C=C/C(=O)N1.
What is the InChIKey of (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
The InChIKey is UMYFIUGQWGBKLX-MMJNJZBSSA-N. The full InChI is InChI=1S/C27H37NO2/c1-4-5-6-7-17-25-18-11-8-14-23(2)15-9-12-19-26(29)22-21-24(3)16-10-13-20-27(30)28-25/h6-16,19-21,25-26,29H,4-5,17-18,22H2,1-3H3,(H,28,30)/b7-6+,11-8+,15-9+,16-10+,19-12-,20-13+,23-14+,24-21+.
What are the key properties of (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
(3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-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,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one is sourced from PubChem (CID 10409139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).