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

C36H55NO8S — CID 138643302

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

(2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol (PubChem CID 138643302) has the molecular formula C36H55NO8S and a molecular weight of 661.90 g/mol. Its IUPAC name is (2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
• PubChem CID: 138643302
• Molecular Formula: C36H55NO8S
• Molecular Weight: 661.90 g/mol
• Exact Mass: 661.36
• IUPAC Name: (2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
• SMILES: C=CCOCCC[C@H]1CC(=C)[C@H](CCC2C[C@@H](C)C(=C)C(C[C@@H]3OC(C[C@H](O)CN)[C@H](OC)C3CS(=O)(=O)c3ccccc3)O2)O1
• InChI: InChI=1S/C36H55NO8S/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/h6-9,12-13,24,27-29,31-36,38H,1,3-4,10-11,14-23,37H2,2,5H3/t24-,27+,28+,29?,31?,32+,33?,34+,35?,36-/m1/s1
• InChIKey: BIZUWWRGKUAHOF-PMEJYLERSA-N
• XLogP: 4.79
• TPSA: 126.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.90
LogP ≤ 5	4.79
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 (2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol?

The IUPAC name of (2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol (CID 138643302) is (2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol.

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

The canonical SMILES for (2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol is C=CCOCCC[C@H]1CC(=C)[C@H](CCC2C[C@@H](C)C(=C)C(C[C@@H]3OC(C[C@H](O)CN)[C@H](OC)C3CS(=O)(=O)c3ccccc3)O2)O1.

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

The InChIKey is BIZUWWRGKUAHOF-PMEJYLERSA-N. The full InChI is InChI=1S/C36H55NO8S/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/h6-9,12-13,24,27-29,31-36,38H,1,3-4,10-11,14-23,37H2,2,5H3/t24-,27+,28+,29?,31?,32+,33?,34+,35?,36-/m1/s1.

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

(2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol has a molecular weight of 661.90 g/mol, XLogP of 4.79, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol is sourced from PubChem (CID 138643302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).