(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

C27H39NO8 — CID 88566422

About (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (PubChem CID 88566422) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.

Molecular Properties

• Compound Name: (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
• PubChem CID: 88566422
• Molecular Formula: C27H39NO8
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.27
• IUPAC Name: (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
• SMILES: COc1nc(/C=C(\C)[C@@H]2CC3OC3(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)co1
• InChI: InChI=1S/C27H39NO8/c1-15-9-8-10-27(6)21(36-27)12-19(16(2)11-18-14-34-25(28-18)33-7)35-22(30)13-20(29)26(4,5)24(32)17(3)23(15)31/h8-9,11,14-15,17,19-21,23,29,31H,10,12-13H2,1-7H3/b9-8+,16-11+/t15-,17+,19-,20-,21?,23-,27?/m0/s1
• InChIKey: UUDLMSNJQOXQNG-XJPDNHQJSA-N
• XLogP: 3.49
• TPSA: 131.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

The IUPAC name of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (CID 88566422) is (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.

What is the SMILES notation for (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

The canonical SMILES for (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is COc1nc(/C=C(\C)[C@@H]2CC3OC3(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)co1.

What is the InChIKey of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

The InChIKey is UUDLMSNJQOXQNG-XJPDNHQJSA-N. The full InChI is InChI=1S/C27H39NO8/c1-15-9-8-10-27(6)21(36-27)12-19(16(2)11-18-14-34-25(28-18)33-7)35-22(30)13-20(29)26(4,5)24(32)17(3)23(15)31/h8-9,11,14-15,17,19-21,23,29,31H,10,12-13H2,1-7H3/b9-8+,16-11+/t15-,17+,19-,20-,21?,23-,27?/m0/s1.

What are the key properties of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione has a molecular weight of 505.61 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-3-[(E)-1-(2-methoxy-1,3-oxazol-4-yl)prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is sourced from PubChem (CID 88566422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).