(1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione

C25H37NO5 — CID 139583184

IUPAC(1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-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)C[C@H](C)[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/C25H37NO5/c1-13(2)9-19-22-17(6)15(4)12-18-11-14(3)10-16(5)23(29)20(27)7-8-21(28)31-25(18,22)24(30)26-19/h7-8,11-13,16-20,22-23,27,29H,9-10H2,1-6H3,(H,26,30)/b8-7-,14-11-/t16-,17+,18-,19-,20+,22-,23-,25-/m0/s1
InChIKeyCTCWWHNYPVOMQP-XEJAYVSFSA-N
MW431.57 g/mol
LogP2.91
Rot. Bonds2

About (1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione

(1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione (PubChem CID 139583184) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is (1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-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,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
PubChem CID139583184
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Name(1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-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)C[C@H](C)[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/C25H37NO5/c1-13(2)9-19-22-17(6)15(4)12-18-11-14(3)10-16(5)23(29)20(27)7-8-21(28)31-25(18,22)24(30)26-19/h7-8,11-13,16-20,22-23,27,29H,9-10H2,1-6H3,(H,26,30)/b8-7-,14-11-/t16-,17+,18-,19-,20+,22-,23-,25-/m0/s1
InChIKeyCTCWWHNYPVOMQP-XEJAYVSFSA-N
XLogP2.91
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-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

Aspochalasin I
CID 21576438
Aspochalasin F
CID 9843887
(4E,10E)-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 10136742
Aspochalasin J
CID 21576439
(2E,4S,5R,7E)-8-[(1S,3aR,4S,7S,7aS)-3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-7-methylocta-2,7-dienoic acid
CID 162650838
(4E,10E)-6-hydroxy-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 10222695
Phomacin B
CID 10622584
Phomacin A
CID 10694005
6-Hydroxy-8-(hydroxymethyl)-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 73709610
Trichalasin E
CID 139584619
(1S,4Z,6S,8S,10Z,12S,15S,16S,17S)-6-hydroxy-8-(hydroxymethyl)-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 139585348
Trichalasin F
CID 139586189

Frequently Asked Questions

What is the IUPAC name of (1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-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,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione (CID 139583184) is (1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-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,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-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,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-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)C[C@H](C)[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,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione?
The InChIKey is CTCWWHNYPVOMQP-XEJAYVSFSA-N. The full InChI is InChI=1S/C25H37NO5/c1-13(2)9-19-22-17(6)15(4)12-18-11-14(3)10-16(5)23(29)20(27)7-8-21(28)31-25(18,22)24(30)26-19/h7-8,11-13,16-20,22-23,27,29H,9-10H2,1-6H3,(H,26,30)/b8-7-,14-11-/t16-,17+,18-,19-,20+,22-,23-,25-/m0/s1.
What are the key properties of (1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione?
(1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-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 431.57 g/mol, XLogP of 2.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,6R,7S,8S,10Z,12S,15S,16S,17S)-6,7-dihydroxy-8,10,14,15-tetramethyl-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 139583184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).