(1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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

About (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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 23259245) has the molecular formula C34H45NO8 and a molecular weight of 595.73 g/mol. Its IUPAC name is (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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	23259245
Molecular Formula	C34H45NO8
Molecular Weight	595.73 g/mol
Exact Mass	595.31
IUPAC Name	(1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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
SMILES	CC(/C=C/C=C(\C)[C@H](O)[C@@H](C)[C@@H]1C[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)=C\c1coc(C)n1
InChI	InChI=1S/C34H45NO8/c1-20(15-26-19-40-24(5)35-26)9-7-10-22(3)33(39)23(4)28-18-29(36)34(6)30(43-34)14-13-21(2)27-16-25(17-32(38)41-27)11-8-12-31(37)42-28/h7-10,12-15,19,21,23,25,27-30,33,36,39H,11,16-18H2,1-6H3/b9-7+,12-8+,14-13+,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1
InChIKey	YYOFGNLECBTAMN-RSIKLJMGSA-N
XLogP	5.18
TPSA	131.62 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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 23259245) is (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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 CC(/C=C/C=C(\C)[C@H](O)[C@@H](C)[C@@H]1C[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)=C\c1coc(C)n1.

What is the InChIKey of (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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 YYOFGNLECBTAMN-RSIKLJMGSA-N. The full InChI is InChI=1S/C34H45NO8/c1-20(15-26-19-40-24(5)35-26)9-7-10-22(3)33(39)23(4)28-18-29(36)34(6)30(43-34)14-13-21(2)27-16-25(17-32(38)41-27)11-8-12-31(37)42-28/h7-10,12-15,19,21,23,25,27-30,33,36,39H,11,16-18H2,1-6H3/b9-7+,12-8+,14-13+,20-15+,22-10+/t21-,23+,25-,27-,28+,29+,30-,33+,34-/m1/s1.

What are the key properties of (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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 595.73 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2R,3R,4E,6E,8E)-3-hydroxy-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 23259245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).