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

C27H37NO3 — CID 10387608

IUPAC(3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10-dihydroxy-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(O)/C=C(C)/C=C/C=C/C(=O)N1
InChIInChI=1S/C27H37NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h6-16,19-21,24-26,29-30H,4-5,17-18H2,1-3H3,(H,28,31)/b7-6+,11-8+,15-9+,16-10+,19-12-,20-13+,22-14+,23-21+
InChIKeyALYLZDHKQZUVDF-GWNVROLUSA-N
MW423.60 g/mol
LogP5.02
Rot. Bonds4

About (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10-dihydroxy-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]-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one (PubChem CID 10387608) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10-dihydroxy-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]-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
PubChem CID10387608
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name(3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10-dihydroxy-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(O)/C=C(C)/C=C/C=C/C(=O)N1
InChIInChI=1S/C27H37NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h6-16,19-21,24-26,29-30H,4-5,17-18H2,1-3H3,(H,28,31)/b7-6+,11-8+,15-9+,16-10+,19-12-,20-13+,22-14+,23-21+
InChIKeyALYLZDHKQZUVDF-GWNVROLUSA-N
XLogP5.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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]-9,10-dihydroxy-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]-9,10-dihydroxy-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]-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one (CID 10387608) is (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10-dihydroxy-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]-9,10-dihydroxy-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]-9,10-dihydroxy-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(O)/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]-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one?
The InChIKey is ALYLZDHKQZUVDF-GWNVROLUSA-N. The full InChI is InChI=1S/C27H37NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h6-16,19-21,24-26,29-30H,4-5,17-18H2,1-3H3,(H,28,31)/b7-6+,11-8+,15-9+,16-10+,19-12-,20-13+,22-14+,23-21+.
What are the key properties of (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10-dihydroxy-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]-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one has a molecular weight of 423.60 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one is sourced from PubChem (CID 10387608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).