(5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione

C31H41NO7 — CID 10302374

About (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione

(5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione (PubChem CID 10302374) has the molecular formula C31H41NO7 and a molecular weight of 539.67 g/mol. Its IUPAC name is (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione.

Molecular Properties

• Compound Name: (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione
• PubChem CID: 10302374
• Molecular Formula: C31H41NO7
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.29
• IUPAC Name: (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione
• SMILES: C/C=C\C[C@H]1C(=O)C2(CCC2)[C@@H](O)CC(=O)O[C@H](c2ccc3oc(C)nc3c2)C/C=C(/C)CCO[C@H](C)[C@H]1O
• InChI: InChI=1S/C31H41NO7/c1-5-6-8-23-29(35)20(3)37-16-13-19(2)9-11-25(22-10-12-26-24(17-22)32-21(4)38-26)39-28(34)18-27(33)31(30(23)36)14-7-15-31/h5-6,9-10,12,17,20,23,25,27,29,33,35H,7-8,11,13-16,18H2,1-4H3/b6-5-,19-9-/t20-,23-,25+,27+,29-/m1/s1
• InChIKey: SWBDMNQSOPVJNZ-XOJHWWJTSA-N
• XLogP: 5.30
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione?

The IUPAC name of (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione (CID 10302374) is (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione.

What is the SMILES notation for (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione?

The canonical SMILES for (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione is C/C=C\C[C@H]1C(=O)C2(CCC2)[C@@H](O)CC(=O)O[C@H](c2ccc3oc(C)nc3c2)C/C=C(/C)CCO[C@H](C)[C@H]1O.

What is the InChIKey of (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione?

The InChIKey is SWBDMNQSOPVJNZ-XOJHWWJTSA-N. The full InChI is InChI=1S/C31H41NO7/c1-5-6-8-23-29(35)20(3)37-16-13-19(2)9-11-25(22-10-12-26-24(17-22)32-21(4)38-26)39-28(34)18-27(33)31(30(23)36)14-7-15-31/h5-6,9-10,12,17,20,23,25,27,29,33,35H,7-8,11,13-16,18H2,1-4H3/b6-5-,19-9-/t20-,23-,25+,27+,29-/m1/s1.

What are the key properties of (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione?

(5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione has a molecular weight of 539.67 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,9S,11Z,16R,17S,18R)-18-[(Z)-but-2-enyl]-5,17-dihydroxy-12,16-dimethyl-9-(2-methyl-1,3-benzoxazol-5-yl)-8,15-dioxaspiro[3.15]nonadec-11-ene-7,19-dione is sourced from PubChem (CID 10302374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).