(1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one

C35H53NO10 — CID 143363838

About (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one

(1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one (PubChem CID 143363838) has the molecular formula C35H53NO10 and a molecular weight of 647.81 g/mol. Its IUPAC name is (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one.

Molecular Properties

• Compound Name: (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one
• PubChem CID: 143363838
• Molecular Formula: C35H53NO10
• Molecular Weight: 647.81 g/mol
• Exact Mass: 647.37
• IUPAC Name: (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one
• SMILES: CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)C1C[C@H](O)[C@H](C)[C@H](O)/C=C/[C@@H](C)[C@H]2C[C@H](CC(O)O2)C[C@@H](O)[C@@H](O)C(=O)O1
• InChI: InChI=1S/C35H53NO10/c1-19(13-26-18-44-24(6)36-26)9-8-10-21(3)34(43-7)23(5)31-17-28(38)22(4)27(37)12-11-20(2)30-15-25(16-32(40)45-30)14-29(39)33(41)35(42)46-31/h8-13,18,20,22-23,25,27-34,37-41H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22-,23+,25-,27-,28+,29-,30-,31?,32?,33-,34+/m1/s1
• InChIKey: RHENQDUVHIMYFW-FUHIATSWSA-N
• XLogP: 3.63
• TPSA: 171.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.81
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one?

The IUPAC name of (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one (CID 143363838) is (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one.

What is the SMILES notation for (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one?

The canonical SMILES for (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one is CO[C@@H](/C(C)=C/C=C/C(C)=C/c1coc(C)n1)[C@@H](C)C1C[C@H](O)[C@H](C)[C@H](O)/C=C/[C@@H](C)[C@H]2C[C@H](CC(O)O2)C[C@@H](O)[C@@H](O)C(=O)O1.

What is the InChIKey of (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one?

The InChIKey is RHENQDUVHIMYFW-FUHIATSWSA-N. The full InChI is InChI=1S/C35H53NO10/c1-19(13-26-18-44-24(6)36-26)9-8-10-21(3)34(43-7)23(5)31-17-28(38)22(4)27(37)12-11-20(2)30-15-25(16-32(40)45-30)14-29(39)33(41)35(42)46-31/h8-13,18,20,22-23,25,27-34,37-41H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22-,23+,25-,27-,28+,29-,30-,31?,32?,33-,34+/m1/s1.

What are the key properties of (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one?

(1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one has a molecular weight of 647.81 g/mol, XLogP of 3.63, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4R,9S,10S,11R,12E,14R,15R)-3,4,9,11,17-pentahydroxy-7-[(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]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadec-12-en-5-one is sourced from PubChem (CID 143363838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).