(1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one

C20H25NO2 — CID 132553079

IUPAC(1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one
SMILESC[C@@H]1C[C@H](O)[C@H]2[C@@H]3[C@H]4/C=C/C=C\CC/C=C/[C@@H]4C=C[C@@H]3C(=O)N21
InChIInChI=1S/C20H25NO2/c1-13-12-17(22)19-18-15-9-7-5-3-2-4-6-8-14(15)10-11-16(18)20(23)21(13)19/h3,5-11,13-19,22H,2,4,12H2,1H3/b5-3-,8-6+,9-7+/t13-,14-,15+,16+,17+,18-,19+/m1/s1
InChIKeyZTYJLCCKZZUBCN-YLTKNADGSA-N
MW311.43 g/mol
LogP2.85
Rot. Bonds

About (1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one

(1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one (PubChem CID 132553079) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one.

Molecular Properties

Compound Name(1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one
PubChem CID132553079
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one
SMILESC[C@@H]1C[C@H](O)[C@H]2[C@@H]3[C@H]4/C=C/C=C\CC/C=C/[C@@H]4C=C[C@@H]3C(=O)N21
InChIInChI=1S/C20H25NO2/c1-13-12-17(22)19-18-15-9-7-5-3-2-4-6-8-14(15)10-11-16(18)20(23)21(13)19/h3,5-11,13-19,22H,2,4,12H2,1H3/b5-3-,8-6+,9-7+/t13-,14-,15+,16+,17+,18-,19+/m1/s1
InChIKeyZTYJLCCKZZUBCN-YLTKNADGSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one with MolForge

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Related Compounds

Heronamide A
CID 132531201
Penibruguieramine A
CID 139585714
(1S,4R,7R,8S,9S,10E,12Z,14S,17R,19S,20R)-17-[(2E,4E)-hexa-2,4-dienyl]-7,8,19-trihydroxy-2,10-dimethyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
CID 76335694
(1S,2E,4R,7R,8S,9S,10E,12Z,14S,17R,19S,20S)-17-[(E)-hex-2-enyl]-7,8,19,20-tetrahydroxy-2,10-dimethyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
CID 134149880
Heronamide D
CID 139586314
Mirilactam C
CID 146684240
Lobosamide D
CID 162369618
(1R,2E,4S,5R,6R,7S,9R,10Z,16S,17R,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,16,21-tetramethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
CID 170988216
(1S,2E,4R,7R,8S,9S,10E,12Z,14S,17R,19S,20R)-17-[(2E,4E)-hexa-2,4-dienyl]-7,8,19-trihydroxy-2,10-dimethyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
CID 132531202
(1R,2S,8S)-1-[(E)-hept-5-enyl]-1-hydroxy-8-(hydroxymethyl)-2-methyl-2,5,6,7-tetrahydropyrrolizin-3-one
CID 102231274
(1S,2S,3R,4S,6R,9S,12S,13E,15S,16R,17Z,19E)-6-[(2E,4E)-hexa-2,4-dienyl]-4,15,16-trihydroxy-1,13-dimethyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one
CID 166441860
Dracolactam A
CID 139591095

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one?
The IUPAC name of (1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one (CID 132553079) is (1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one.
What is the SMILES notation for (1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one?
The canonical SMILES for (1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one is C[C@@H]1C[C@H](O)[C@H]2[C@@H]3[C@H]4/C=C/C=C\CC/C=C/[C@@H]4C=C[C@@H]3C(=O)N21.
What is the InChIKey of (1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one?
The InChIKey is ZTYJLCCKZZUBCN-YLTKNADGSA-N. The full InChI is InChI=1S/C20H25NO2/c1-13-12-17(22)19-18-15-9-7-5-3-2-4-6-8-14(15)10-11-16(18)20(23)21(13)19/h3,5-11,13-19,22H,2,4,12H2,1H3/b5-3-,8-6+,9-7+/t13-,14-,15+,16+,17+,18-,19+/m1/s1.
What are the key properties of (1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one?
(1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one has a molecular weight of 311.43 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,6R,9S,12R,13E,17Z,19E)-4-hydroxy-6-methyl-7-azatetracyclo[10.8.0.02,9.03,7]icosa-10,13,17,19-tetraen-8-one is sourced from PubChem (CID 132553079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).