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

C36H53NO7S — CID 122545176

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

(2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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 122545176) has the molecular formula C36H53NO7S and a molecular weight of 643.89 g/mol. Its IUPAC name is (2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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: (2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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: 122545176
• Molecular Formula: C36H53NO7S
• Molecular Weight: 643.89 g/mol
• Exact Mass: 643.35
• IUPAC Name: (2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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/[C@H]1CC(=C)C(CC[C@H]2C[C@@H](C)C(=C)C(C[C@@H]3O[C@H](C[C@H](O)CN)[C@H](C)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1
• InChI: InChI=1S/C36H53NO7S/c1-6-16-41-17-10-11-29-19-25(3)33(42-29)15-14-30-18-24(2)26(4)35(43-30)21-36-32(27(5)34(44-36)20-28(38)22-37)23-45(39,40)31-12-8-7-9-13-31/h6-13,24,27-30,32-36,38H,1,3-4,14-23,37H2,2,5H3/b11-10+/t24-,27-,28+,29+,30+,32-,33?,34-,35?,36+/m1/s1
• InChIKey: ZNXCVRLQODVYDE-AEKDHPKXSA-N
• XLogP: 5.18
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.89
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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 (2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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 122545176) is (2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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 (2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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 (2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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/[C@H]1CC(=C)C(CC[C@H]2C[C@@H](C)C(=C)C(C[C@@H]3O[C@H](C[C@H](O)CN)[C@H](C)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1.

What is the InChIKey of (2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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 ZNXCVRLQODVYDE-AEKDHPKXSA-N. The full InChI is InChI=1S/C36H53NO7S/c1-6-16-41-17-10-11-29-19-25(3)33(42-29)15-14-30-18-24(2)26(4)35(43-30)21-36-32(27(5)34(44-36)20-28(38)22-37)23-45(39,40)31-12-8-7-9-13-31/h6-13,24,27-30,32-36,38H,1,3-4,14-23,37H2,2,5H3/b11-10+/t24-,27-,28+,29+,30+,32-,33?,34-,35?,36+/m1/s1.

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

(2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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 643.89 g/mol, XLogP of 5.18, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-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 122545176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).