(1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione

C24H35NO7 — CID 139584619

IUPAC(1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione
SMILESCC1=C[C@H]2[C@H](OO)C(C)=C(C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23OC(=O)C=C[C@H](O)[C@H](O)CC1
InChIInChI=1S/C24H35NO7/c1-12(2)10-17-21-14(4)15(5)22(32-30)16-11-13(3)6-7-18(26)19(27)8-9-20(28)31-24(16,21)23(29)25-17/h8-9,11-12,16-19,21-22,26-27,30H,6-7,10H2,1-5H3,(H,25,29)/t16-,17-,18+,19-,21-,22+,24+/m0/s1
InChIKeyTWCFECMVQLODGL-GJMRXRKDSA-N
MW449.54 g/mol
LogP2.27
Rot. Bonds3

About (1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione

(1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione (PubChem CID 139584619) has the molecular formula C24H35NO7 and a molecular weight of 449.54 g/mol. Its IUPAC name is (1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione.

Molecular Properties

Compound Name(1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione
PubChem CID139584619
Molecular FormulaC24H35NO7
Molecular Weight449.54 g/mol
Exact Mass449.24
IUPAC Name(1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione
SMILESCC1=C[C@H]2[C@H](OO)C(C)=C(C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23OC(=O)C=C[C@H](O)[C@H](O)CC1
InChIInChI=1S/C24H35NO7/c1-12(2)10-17-21-14(4)15(5)22(32-30)16-11-13(3)6-7-18(26)19(27)8-9-20(28)31-24(16,21)23(29)25-17/h8-9,11-12,16-19,21-22,26-27,30H,6-7,10H2,1-5H3,(H,25,29)/t16-,17-,18+,19-,21-,22+,24+/m0/s1
InChIKeyTWCFECMVQLODGL-GJMRXRKDSA-N
XLogP2.27
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione?
The IUPAC name of (1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione (CID 139584619) is (1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione.
What is the SMILES notation for (1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione?
The canonical SMILES for (1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione is CC1=C[C@H]2[C@H](OO)C(C)=C(C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23OC(=O)C=C[C@H](O)[C@H](O)CC1.
What is the InChIKey of (1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione?
The InChIKey is TWCFECMVQLODGL-GJMRXRKDSA-N. The full InChI is InChI=1S/C24H35NO7/c1-12(2)10-17-21-14(4)15(5)22(32-30)16-11-13(3)6-7-18(26)19(27)8-9-20(28)31-24(16,21)23(29)25-17/h8-9,11-12,16-19,21-22,26-27,30H,6-7,10H2,1-5H3,(H,25,29)/t16-,17-,18+,19-,21-,22+,24+/m0/s1.
What are the key properties of (1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione?
(1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione has a molecular weight of 449.54 g/mol, XLogP of 2.27, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,12S,13S,16S,17S)-13-hydroperoxy-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione is sourced from PubChem (CID 139584619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).