(1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione

C35H49NO10 — CID 89140346

About (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione

(1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione (PubChem CID 89140346) has the molecular formula C35H49NO10 and a molecular weight of 643.77 g/mol. Its IUPAC name is (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione.

Molecular Properties

• Compound Name: (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione
• PubChem CID: 89140346
• Molecular Formula: C35H49NO10
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.34
• IUPAC Name: (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione
• SMILES: CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)C1C[C@H](O)C(C)(O)/C=C/C(O)[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1
• InChI: InChI=1S/C35H49NO10/c1-19(13-25-18-43-23(5)36-25)9-8-10-20(2)32(42-7)22(4)28-17-30(38)35(6,41)12-11-26(37)21(3)27-14-24(16-31(39)44-27)15-29-33(45-29)34(40)46-28/h8-13,18,21-22,24,26-30,32-33,37-38,41H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,20-10+/t21-,22+,24+,26?,27-,28?,29+,30+,32+,33-,35?/m1/s1
• InChIKey: MGMHBFBKYBCOPO-YMKZLKJESA-N
• XLogP: 4.00
• TPSA: 161.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione?

The IUPAC name of (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione (CID 89140346) is (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione.

What is the SMILES notation for (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione?

The canonical SMILES for (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione is CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)C1C[C@H](O)C(C)(O)/C=C/C(O)[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1.

What is the InChIKey of (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione?

The InChIKey is MGMHBFBKYBCOPO-YMKZLKJESA-N. The full InChI is InChI=1S/C35H49NO10/c1-19(13-25-18-43-23(5)36-25)9-8-10-20(2)32(42-7)22(4)28-17-30(38)35(6,41)12-11-26(37)21(3)27-14-24(16-31(39)44-27)15-29-33(45-29)34(40)46-28/h8-13,18,21-22,24,26-30,32-33,37-38,41H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,20-10+/t21-,22+,24+,26?,27-,28?,29+,30+,32+,33-,35?/m1/s1.

What are the key properties of (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione?

(1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione has a molecular weight of 643.77 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R,10S,12E,15R,16R)-10,11,14-trihydroxy-8-[(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]-11,15-dimethyl-4,7,17-trioxatricyclo[14.3.1.03,5]icos-12-ene-6,18-dione is sourced from PubChem (CID 89140346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).