(3S,7S,10R,11S,12S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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 91081026

About (3S,7S,10R,11S,12S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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 91081026) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is (3S,7S,10R,11S,12S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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: 91081026
• Molecular Formula: C27H39NO8
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.27
• IUPAC Name: (3S,7S,10R,11S,12S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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: CC(=Cc1coc(CO)n1)[C@@H]1CC2OC2(C)CC=C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C27H39NO8/c1-15-8-7-9-27(6)21(36-27)11-19(16(2)10-18-14-34-22(13-29)28-18)35-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h7-8,10,14-15,17,19-21,24,29-30,32H,9,11-13H2,1-6H3/t15-,17+,19-,20-,21?,24-,27?/m0/s1
• InChIKey: BVBVUKDTVZXCAG-LBFBGEQGSA-N
• XLogP: 2.97
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• 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	2.97
H-Bond Donors ≤ 5	3
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)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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 91081026) is (3S,7S,10R,11S,12S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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 CC(=Cc1coc(CO)n1)[C@@H]1CC2OC2(C)CC=C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of (3S,7S,10R,11S,12S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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 BVBVUKDTVZXCAG-LBFBGEQGSA-N. The full InChI is InChI=1S/C27H39NO8/c1-15-8-7-9-27(6)21(36-27)11-19(16(2)10-18-14-34-22(13-29)28-18)35-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h7-8,10,14-15,17,19-21,24,29-30,32H,9,11-13H2,1-6H3/t15-,17+,19-,20-,21?,24-,27?/m0/s1.

What are the key properties of (3S,7S,10R,11S,12S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10R,11S,12S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-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 91081026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).