1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol

C39H64N2O11 — CID 143873456

About 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol

1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol (PubChem CID 143873456) has the molecular formula C39H64N2O11 and a molecular weight of 736.94 g/mol. Its IUPAC name is 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol.

Molecular Properties

• Compound Name: 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol
• PubChem CID: 143873456
• Molecular Formula: C39H64N2O11
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.45
• IUPAC Name: 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol
• SMILES: C=C1CC[C@H](CCC2OC(CC[C@]34CC(OC)C(O3)/C(=N\O)CC([C@]3(N)CCCC(CC(=O)CC5CCO[C@H]5C)O3)O4)CC2=C)OC1.CC(O)CO
• InChI: InChI=1S/C36H56N2O9.C3H8O2/c1-22-7-8-27(43-21-22)9-10-31-23(2)16-28(44-31)11-14-35-20-32(41-4)34(47-35)30(38-40)19-33(46-35)36(37)13-5-6-29(45-36)18-26(39)17-25-12-15-42-24(25)3;1-3(5)2-4/h24-25,27-29,31-34,40H,1-2,5-21,37H2,3-4H3;3-5H,2H2,1H3/b38-30-;/t24-,25?,27+,28?,29?,31?,32?,33?,34?,35+,36-;/m0./s1
• InChIKey: AJVBPTVEWZQXSP-MTUDJPQKSA-N
• XLogP: 4.47
• TPSA: 180.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol?

The IUPAC name of 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol (CID 143873456) is 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol.

What is the SMILES notation for 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol?

The canonical SMILES for 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol is C=C1CC[C@H](CCC2OC(CC[C@]34CC(OC)C(O3)/C(=N\O)CC([C@]3(N)CCCC(CC(=O)CC5CCO[C@H]5C)O3)O4)CC2=C)OC1.CC(O)CO.

What is the InChIKey of 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol?

The InChIKey is AJVBPTVEWZQXSP-MTUDJPQKSA-N. The full InChI is InChI=1S/C36H56N2O9.C3H8O2/c1-22-7-8-27(43-21-22)9-10-31-23(2)16-28(44-31)11-14-35-20-32(41-4)34(47-35)30(38-40)19-33(46-35)36(37)13-5-6-29(45-36)18-26(39)17-25-12-15-42-24(25)3;1-3(5)2-4/h24-25,27-29,31-34,40H,1-2,5-21,37H2,3-4H3;3-5H,2H2,1H3/b38-30-;/t24-,25?,27+,28?,29?,31?,32?,33?,34?,35+,36-;/m0./s1.

What are the key properties of 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol?

1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol has a molecular weight of 736.94 g/mol, XLogP of 4.47, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol is sourced from PubChem (CID 143873456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).