(3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one

C27H39NO4 — CID 58264971

IUPAC(3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one
SMILESCCC/C=C/CC1C/C=C/C=C(C)/C=C/C(O)CC(O)C(O)/C=C(C)\C=C\C=C\C(=O)N1
InChIInChI=1S/C27H39NO4/c1-4-5-6-7-14-23-15-10-8-12-21(2)17-18-24(29)20-26(31)25(30)19-22(3)13-9-11-16-27(32)28-23/h6-13,16-19,23-26,29-31H,4-5,14-15,20H2,1-3H3,(H,28,32)/b7-6+,10-8+,13-9+,16-11+,18-17+,21-12+,22-19-
InChIKeyRMIZTRGXRILREN-LFHZJQMWSA-N
MW441.61 g/mol
LogP4.21
Rot. Bonds4

About (3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one

(3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one (PubChem CID 58264971) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is (3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one.

Molecular Properties

Compound Name(3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one
PubChem CID58264971
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name(3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one
SMILESCCC/C=C/CC1C/C=C/C=C(C)/C=C/C(O)CC(O)C(O)/C=C(C)\C=C\C=C\C(=O)N1
InChIInChI=1S/C27H39NO4/c1-4-5-6-7-14-23-15-10-8-12-21(2)17-18-24(29)20-26(31)25(30)19-22(3)13-9-11-16-27(32)28-23/h6-13,16-19,23-26,29-31H,4-5,14-15,20H2,1-3H3,(H,28,32)/b7-6+,10-8+,13-9+,16-11+,18-17+,21-12+,22-19-
InChIKeyRMIZTRGXRILREN-LFHZJQMWSA-N
XLogP4.21
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one?
The IUPAC name of (3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one (CID 58264971) is (3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one.
What is the SMILES notation for (3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one?
The canonical SMILES for (3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one is CCC/C=C/CC1C/C=C/C=C(C)/C=C/C(O)CC(O)C(O)/C=C(C)\C=C\C=C\C(=O)N1.
What is the InChIKey of (3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one?
The InChIKey is RMIZTRGXRILREN-LFHZJQMWSA-N. The full InChI is InChI=1S/C27H39NO4/c1-4-5-6-7-14-23-15-10-8-12-21(2)17-18-24(29)20-26(31)25(30)19-22(3)13-9-11-16-27(32)28-23/h6-13,16-19,23-26,29-31H,4-5,14-15,20H2,1-3H3,(H,28,32)/b7-6+,10-8+,13-9+,16-11+,18-17+,21-12+,22-19-.
What are the key properties of (3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one?
(3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one has a molecular weight of 441.61 g/mol, XLogP of 4.21, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-9,10,12-trihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,13,15,17-hexaen-2-one is sourced from PubChem (CID 58264971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).