(2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

C39H48FN3O11Si — CID 23873694

About (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide

(2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (PubChem CID 23873694) has the molecular formula C39H48FN3O11Si and a molecular weight of 781.91 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• PubChem CID: 23873694
• Molecular Formula: C39H48FN3O11Si
• Molecular Weight: 781.91 g/mol
• Exact Mass: 781.30
• IUPAC Name: (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide
• SMILES: COc1ccc2c(c1)[C@]1(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)F)[C@H]1C)C(=O)N2Cc1cccc(NC(=O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C39H48FN3O11Si/c1-22-35(55(3,4)40)29(19-30(45)42(15-16-44)20-23-9-6-5-7-10-23)54-39(22)27-18-26(52-2)13-14-28(27)43(38(39)51)21-24-11-8-12-25(17-24)41-36(49)34-32(47)31(46)33(48)37(50)53-34/h5-14,17-18,22,29,31-35,37,44,46-48,50H,15-16,19-21H2,1-4H3,(H,41,49)/t22-,29+,31+,32+,33-,34+,35-,37-,39+/m1/s1
• InChIKey: HEFYALGCLVVTJK-JUQLZKGUSA-N
• XLogP: 2.17
• TPSA: 198.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.91
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The IUPAC name of (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide (CID 23873694) is (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide.

What is the SMILES notation for (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The canonical SMILES for (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is COc1ccc2c(c1)[C@]1(O[C@@H](CC(=O)N(CCO)Cc3ccccc3)[C@H]([Si](C)(C)F)[C@H]1C)C(=O)N2Cc1cccc(NC(=O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c1.

What is the InChIKey of (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

The InChIKey is HEFYALGCLVVTJK-JUQLZKGUSA-N. The full InChI is InChI=1S/C39H48FN3O11Si/c1-22-35(55(3,4)40)29(19-30(45)42(15-16-44)20-23-9-6-5-7-10-23)54-39(22)27-18-26(52-2)13-14-28(27)43(38(39)51)21-24-11-8-12-25(17-24)41-36(49)34-32(47)31(46)33(48)37(50)53-34/h5-14,17-18,22,29,31-35,37,44,46-48,50H,15-16,19-21H2,1-4H3,(H,41,49)/t22-,29+,31+,32+,33-,34+,35-,37-,39+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide?

(2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide has a molecular weight of 781.91 g/mol, XLogP of 2.17, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-3,4,5,6-tetrahydroxyoxane-2-carboxamide is sourced from PubChem (CID 23873694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).