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

C24H35NO5 — CID 162855016

IUPAC(1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
SMILESCC1=C[C@H]2/C=C(/C)CC[C@@H](O)[C@@H](O)/C=C\C(=O)O[C@@]23C(=O)N[C@@H](CC(C)C)[C@H]3[C@H]1C
InChIInChI=1S/C24H35NO5/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)30-24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8-,14-11-/t16-,17+,18-,19+,20-,22+,24-/m0/s1
InChIKeyTYOGSRFPSVCJQL-UGGISATESA-N
MW417.55 g/mol
LogP2.66
Rot. Bonds2

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

(1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione (PubChem CID 162855016) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is (1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione.

Molecular Properties

Compound Name(1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
PubChem CID162855016
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name(1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
SMILESCC1=C[C@H]2/C=C(/C)CC[C@@H](O)[C@@H](O)/C=C\C(=O)O[C@@]23C(=O)N[C@@H](CC(C)C)[C@H]3[C@H]1C
InChIInChI=1S/C24H35NO5/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)30-24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8-,14-11-/t16-,17+,18-,19+,20-,22+,24-/m0/s1
InChIKeyTYOGSRFPSVCJQL-UGGISATESA-N
XLogP2.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,4E,6R,7S,12S,15S,16S,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 24941864
(4E)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 15966639
(1S,3Z,5R,6S,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 101294919
(1S,3E,5S,6S,9E,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 20839478
(1R,3Z,5R,6R,9Z,11R,14R,15S,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 162923310
(1S,3E,5R,6S,9Z,11S,14R,15R,16R)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 162923315
(1S,4R,5S,6S,9Z,11S,14S,15S,16R)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 162906125
(1R,4S,5R,6R,9Z,11R,14R,15S,16S)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 162906132
(1R,6R,7S,12R,15S,16S,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatetracyclo[10.7.0.01,16.05,11]nonadeca-4,10,13-triene-3,19-dione
CID 163044335
(1R,9E,11S,14S,15R,16S)-5,6-dihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 177406865
(1S,4R,5S,6S,9E,11S,14R,15R,16S)-5,6-dihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 96577641
(1R,3E,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,18-trione
CID 177463253

Frequently Asked Questions

What is the IUPAC name of (1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione?
The IUPAC name of (1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione (CID 162855016) is (1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione.
What is the SMILES notation for (1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione?
The canonical SMILES for (1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione is CC1=C[C@H]2/C=C(/C)CC[C@@H](O)[C@@H](O)/C=C\C(=O)O[C@@]23C(=O)N[C@@H](CC(C)C)[C@H]3[C@H]1C.
What is the InChIKey of (1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione?
The InChIKey is TYOGSRFPSVCJQL-UGGISATESA-N. The full InChI is InChI=1S/C24H35NO5/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)30-24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8-,14-11-/t16-,17+,18-,19+,20-,22+,24-/m0/s1.
What are the key properties of (1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione?
(1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione has a molecular weight of 417.55 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione is sourced from PubChem (CID 162855016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).