(1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one

C20H25NO4 — CID 132553080

IUPAC(1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
SMILESC[C@@H]1C[C@H](O)[C@H]2[C@@H]3/C=C/[C@@H]4C=C[C@@H](O)[C@@H](O)[C@@H]4/C=C/C=C\[C@@H]3C(=O)N21
InChIInChI=1S/C20H25NO4/c1-11-10-17(23)18-14-8-6-12-7-9-16(22)19(24)13(12)4-2-3-5-15(14)20(25)21(11)18/h2-9,11-19,22-24H,10H2,1H3/b4-2+,5-3-,8-6+/t11-,12-,13-,14-,15+,16-,17+,18-,19+/m1/s1
InChIKeyAZMQDAPJQMFEBV-VIOXFOIRSA-N
MW343.42 g/mol
LogP0.79
Rot. Bonds

About (1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one

(1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one (PubChem CID 132553080) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one.

Molecular Properties

Compound Name(1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
PubChem CID132553080
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
SMILESC[C@@H]1C[C@H](O)[C@H]2[C@@H]3/C=C/[C@@H]4C=C[C@@H](O)[C@@H](O)[C@@H]4/C=C/C=C\[C@@H]3C(=O)N21
InChIInChI=1S/C20H25NO4/c1-11-10-17(23)18-14-8-6-12-7-9-16(22)19(24)13(12)4-2-3-5-15(14)20(25)21(11)18/h2-9,11-19,22-24H,10H2,1H3/b4-2+,5-3-,8-6+/t11-,12-,13-,14-,15+,16-,17+,18-,19+/m1/s1
InChIKeyAZMQDAPJQMFEBV-VIOXFOIRSA-N
XLogP0.79
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one with MolForge

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Related Compounds

Heronamide A
CID 132531201
(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
(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
(1S,4R,7R,8S,9S,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-[(2E,4E)-octa-2,4-dienyl]-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
CID 172013781
(1R,4S,5R,6S,7S,9R,16S,17S,18S,19R,21S,24S)-5,6,7,9,19-pentahydroxy-4,14,21-trimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one
CID 172014604

Frequently Asked Questions

What is the IUPAC name of (1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one?
The IUPAC name of (1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one (CID 132553080) is (1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one.
What is the SMILES notation for (1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one?
The canonical SMILES for (1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one is C[C@@H]1C[C@H](O)[C@H]2[C@@H]3/C=C/[C@@H]4C=C[C@@H](O)[C@@H](O)[C@@H]4/C=C/C=C\[C@@H]3C(=O)N21.
What is the InChIKey of (1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one?
The InChIKey is AZMQDAPJQMFEBV-VIOXFOIRSA-N. The full InChI is InChI=1S/C20H25NO4/c1-11-10-17(23)18-14-8-6-12-7-9-16(22)19(24)13(12)4-2-3-5-15(14)20(25)21(11)18/h2-9,11-19,22-24H,10H2,1H3/b4-2+,5-3-,8-6+/t11-,12-,13-,14-,15+,16-,17+,18-,19+/m1/s1.
What are the key properties of (1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one?
(1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one has a molecular weight of 343.42 g/mol, XLogP of 0.79, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4R,7R,8S,9R,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-17-methyl-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one is sourced from PubChem (CID 132553080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).