1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol

C36H53NO8S — CID 138643400

About 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol

1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol (PubChem CID 138643400) has the molecular formula C36H53NO8S and a molecular weight of 659.89 g/mol. Its IUPAC name is 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
• PubChem CID: 138643400
• Molecular Formula: C36H53NO8S
• Molecular Weight: 659.89 g/mol
• Exact Mass: 659.35
• IUPAC Name: 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
• SMILES: C=CCOC/C=C/C1CC(=C)C(CCC2CC(C)C(=C)C(C[C@@H]3OC(CC(O)CN)[C@H](OC)C3CS(=O)(=O)c3ccccc3)O2)O1
• InChI: InChI=1S/C36H53NO8S/c1-6-16-42-17-10-11-28-19-25(3)32(43-28)15-14-29-18-24(2)26(4)33(44-29)21-34-31(23-46(39,40)30-12-8-7-9-13-30)36(41-5)35(45-34)20-27(38)22-37/h6-13,24,27-29,31-36,38H,1,3-4,14-23,37H2,2,5H3/b11-10+/t24?,27?,28?,29?,31?,32?,33?,34-,35?,36+/m0/s1
• InChIKey: HCXJSMZWJGIHTA-BMSYHGDVSA-N
• XLogP: 4.56
• TPSA: 126.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.89
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol?

The IUPAC name of 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol (CID 138643400) is 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol.

What is the SMILES notation for 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol?

The canonical SMILES for 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol is C=CCOC/C=C/C1CC(=C)C(CCC2CC(C)C(=C)C(C[C@@H]3OC(CC(O)CN)[C@H](OC)C3CS(=O)(=O)c3ccccc3)O2)O1.

What is the InChIKey of 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol?

The InChIKey is HCXJSMZWJGIHTA-BMSYHGDVSA-N. The full InChI is InChI=1S/C36H53NO8S/c1-6-16-42-17-10-11-28-19-25(3)32(43-28)15-14-29-18-24(2)26(4)33(44-29)21-34-31(23-46(39,40)30-12-8-7-9-13-30)36(41-5)35(45-34)20-27(38)22-37/h6-13,24,27-29,31-36,38H,1,3-4,14-23,37H2,2,5H3/b11-10+/t24?,27?,28?,29?,31?,32?,33?,34-,35?,36+/m0/s1.

What are the key properties of 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol?

1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol has a molecular weight of 659.89 g/mol, XLogP of 4.56, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol is sourced from PubChem (CID 138643400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).