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

C29H39NO2 — CID 177451732

IUPAC(3E,5E,7E,10R,11E,13E,15E,17Z)-10-hydroxy-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@H](O)C/C=C(C)/C=C/C=C/C(=O)N1
InChIInChI=1S/C29H39NO2/c1-4-5-6-7-8-9-19-27-20-13-10-16-25(2)17-11-14-21-28(31)24-23-26(3)18-12-15-22-29(32)30-27/h6-18,21-23,27-28,31H,4-5,19-20,24H2,1-3H3,(H,30,32)/b7-6+,9-8+,13-10-,17-11+,18-12+,21-14+,22-15+,25-16+,26-23+/t27?,28-/m0/s1
InChIKeyQCDLQCCTHSWPBS-QAEAOKCFSA-N
MW433.64 g/mol
LogP6.60
Rot. Bonds5

About (3E,5E,7E,10R,11E,13E,15E,17Z)-10-hydroxy-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,10R,11E,13E,15E,17Z)-10-hydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one (PubChem CID 177451732) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is (3E,5E,7E,10R,11E,13E,15E,17Z)-10-hydroxy-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,10R,11E,13E,15E,17Z)-10-hydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
PubChem CID177451732
Molecular FormulaC29H39NO2
Molecular Weight433.64 g/mol
Exact Mass433.30
IUPAC Name(3E,5E,7E,10R,11E,13E,15E,17Z)-10-hydroxy-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@H](O)C/C=C(C)/C=C/C=C/C(=O)N1
InChIInChI=1S/C29H39NO2/c1-4-5-6-7-8-9-19-27-20-13-10-16-25(2)17-11-14-21-28(31)24-23-26(3)18-12-15-22-29(32)30-27/h6-18,21-23,27-28,31H,4-5,19-20,24H2,1-3H3,(H,30,32)/b7-6+,9-8+,13-10-,17-11+,18-12+,21-14+,22-15+,25-16+,26-23+/t27?,28-/m0/s1
InChIKeyQCDLQCCTHSWPBS-QAEAOKCFSA-N
XLogP6.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,10R,11E,13E,15E,17Z)-10-hydroxy-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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Related Compounds

(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
9,11-dihydroxy-15-methyl-20-octa-2,4-dienyl-1-azacycloicosa-3,5,7,13,17-pentaen-2-one
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(10R,12R,14R,26S)-10,12,14-trihydroxy-19,26-dimethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one
CID 139587895
12-hydroxy-23-methyl-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one
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(3Z,5E,8R,9E,11Z,14S,16R,17E,19E,24S)-24-ethyl-8,14,16-trihydroxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 163101541
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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,10R,11E,13E,15E,17Z)-10-hydroxy-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,10R,11E,13E,15E,17Z)-10-hydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one (CID 177451732) is (3E,5E,7E,10R,11E,13E,15E,17Z)-10-hydroxy-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,10R,11E,13E,15E,17Z)-10-hydroxy-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,10R,11E,13E,15E,17Z)-10-hydroxy-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@H](O)C/C=C(C)/C=C/C=C/C(=O)N1.
What is the InChIKey of (3E,5E,7E,10R,11E,13E,15E,17Z)-10-hydroxy-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 QCDLQCCTHSWPBS-QAEAOKCFSA-N. The full InChI is InChI=1S/C29H39NO2/c1-4-5-6-7-8-9-19-27-20-13-10-16-25(2)17-11-14-21-28(31)24-23-26(3)18-12-15-22-29(32)30-27/h6-18,21-23,27-28,31H,4-5,19-20,24H2,1-3H3,(H,30,32)/b7-6+,9-8+,13-10-,17-11+,18-12+,21-14+,22-15+,25-16+,26-23+/t27?,28-/m0/s1.
What are the key properties of (3E,5E,7E,10R,11E,13E,15E,17Z)-10-hydroxy-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,10R,11E,13E,15E,17Z)-10-hydroxy-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 433.64 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,10R,11E,13E,15E,17Z)-10-hydroxy-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 177451732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).