(1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione

About (1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione

(1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione (PubChem CID 91095837) has the molecular formula C34H45NO9 and a molecular weight of 611.73 g/mol. Its IUPAC name is (1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione.

Molecular Properties

Compound Name	(1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione
PubChem CID	91095837
Molecular Formula	C34H45NO9
Molecular Weight	611.73 g/mol
Exact Mass	611.31
IUPAC Name	(1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione
SMILES	CC(C=CC=C(C)[C@H](O)[C@@H](C)C1C[C@H](O)[C@]2(C)O[C@@H]2C=C[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1)=Cc1coc(C)n1
InChI	InChI=1S/C34H45NO9/c1-18(12-24-17-40-22(5)35-24)8-7-9-20(3)31(38)21(4)26-16-28(36)34(6)29(44-34)11-10-19(2)25-13-23(15-30(37)41-25)14-27-32(42-27)33(39)43-26/h7-12,17,19,21,23,25-29,31-32,36,38H,13-16H2,1-6H3/t19-,21+,23+,25-,26?,27+,28+,29-,31+,32-,34+/m1/s1
InChIKey	NOEAMSXJEJBZJF-CXEZPYENSA-N
XLogP	4.39
TPSA	144.15 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione?

The IUPAC name of (1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione (CID 91095837) is (1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione.

What is the SMILES notation for (1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione?

The canonical SMILES for (1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione is CC(C=CC=C(C)[C@H](O)[C@@H](C)C1C[C@H](O)[C@]2(C)O[C@@H]2C=C[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1)=Cc1coc(C)n1.

What is the InChIKey of (1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione?

The InChIKey is NOEAMSXJEJBZJF-CXEZPYENSA-N. The full InChI is InChI=1S/C34H45NO9/c1-18(12-24-17-40-22(5)35-24)8-7-9-20(3)31(38)21(4)26-16-28(36)34(6)29(44-34)11-10-19(2)25-13-23(15-30(37)41-25)14-27-32(42-27)33(39)43-26/h7-12,17,19,21,23,25-29,31-32,36,38H,13-16H2,1-6H3/t19-,21+,23+,25-,26?,27+,28+,29-,31+,32-,34+/m1/s1.

What are the key properties of (1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione?

(1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione has a molecular weight of 611.73 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R,10S,11S,13R,16R,17R)-10-hydroxy-8-[(2R,3R)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-11,16-dimethyl-4,7,12,18-tetraoxatetracyclo[15.3.1.03,5.011,13]henicos-14-ene-6,19-dione is sourced from PubChem (CID 91095837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).