(1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione

C35H47NO8 — CID 89140348

IUPAC(1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione
SMILESCO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)C1C[C@H](O)[C@]2(C)O[C@@H]2/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2
InChIInChI=1S/C35H47NO8/c1-21(16-27-20-41-25(5)36-27)10-8-11-23(3)34(40-7)24(4)29-19-30(37)35(6)31(44-35)15-14-22(2)28-17-26(18-33(39)42-28)12-9-13-32(38)43-29/h8-11,13-16,20,22,24,26,28-31,34,37H,12,17-19H2,1-7H3/b10-8+,13-9+,15-14+,21-16+,23-11+/t22-,24+,26-,28-,29?,30+,31-,34+,35+/m1/s1
InChIKeyHZCHLCHTTHJHIL-JUDUAAJXSA-N
MW609.76 g/mol
LogP5.83
Rot. Bonds7

About (1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione

(1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione (PubChem CID 89140348) has the molecular formula C35H47NO8 and a molecular weight of 609.76 g/mol. Its IUPAC name is (1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione.

Molecular Properties

Compound Name(1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione
PubChem CID89140348
Molecular FormulaC35H47NO8
Molecular Weight609.76 g/mol
Exact Mass609.33
IUPAC Name(1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione
SMILESCO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)C1C[C@H](O)[C@]2(C)O[C@@H]2/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2
InChIInChI=1S/C35H47NO8/c1-21(16-27-20-41-25(5)36-27)10-8-11-23(3)34(40-7)24(4)29-19-30(37)35(6)31(44-35)15-14-22(2)28-17-26(18-33(39)42-28)12-9-13-32(38)43-29/h8-11,13-16,20,22,24,26,28-31,34,37H,12,17-19H2,1-7H3/b10-8+,13-9+,15-14+,21-16+,23-11+/t22-,24+,26-,28-,29?,30+,31-,34+,35+/m1/s1
InChIKeyHZCHLCHTTHJHIL-JUDUAAJXSA-N
XLogP5.83
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione?
The IUPAC name of (1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione (CID 89140348) is (1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione.
What is the SMILES notation for (1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione?
The canonical SMILES for (1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione is CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)C1C[C@H](O)[C@]2(C)O[C@@H]2/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2.
What is the InChIKey of (1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione?
The InChIKey is HZCHLCHTTHJHIL-JUDUAAJXSA-N. The full InChI is InChI=1S/C35H47NO8/c1-21(16-27-20-41-25(5)36-27)10-8-11-23(3)34(40-7)24(4)29-19-30(37)35(6)31(44-35)15-14-22(2)28-17-26(18-33(39)42-28)12-9-13-32(38)43-29/h8-11,13-16,20,22,24,26,28-31,34,37H,12,17-19H2,1-7H3/b10-8+,13-9+,15-14+,21-16+,23-11+/t22-,24+,26-,28-,29?,30+,31-,34+,35+/m1/s1.
What are the key properties of (1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione?
(1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione has a molecular weight of 609.76 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E,5R,7S,8S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.05,7]icosa-3,13-diene-12,18-dione is sourced from PubChem (CID 89140348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).