2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate

C40H48N4O11Si — CID 10605297

About 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate

2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate (PubChem CID 10605297) has the molecular formula C40H48N4O11Si and a molecular weight of 788.93 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate
• PubChem CID: 10605297
• Molecular Formula: C40H48N4O11Si
• Molecular Weight: 788.93 g/mol
• Exact Mass: 788.31
• IUPAC Name: 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate
• SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)O[C@@H]1CO[C@H]1C[C@H](O)[C@@H](N(C)C(=O)OCC[Si](C)(C)C)CO1
• InChI: InChI=1S/C40H48N4O11Si/c1-42(40(50)52-15-16-56(4,5)6)24-18-53-27(17-25(24)45)54-19-26-36(51-3)34(46)35(47)39(55-26)44-23-14-10-8-12-21(23)29-31-30(37(48)43(2)38(31)49)28-20-11-7-9-13-22(20)41-32(28)33(29)44/h7-14,24-27,34-36,39,41,45-47H,15-19H2,1-6H3/t24-,25-,26+,27-,34+,35+,36+,39+/m0/s1
• InChIKey: NILPNJZIWJHHTL-ZHZOPCQYSA-N
• XLogP: 4.19
• TPSA: 185.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.93
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate?

The IUPAC name of 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate (CID 10605297) is 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate.

What is the SMILES notation for 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate?

The canonical SMILES for 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate is CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)O[C@@H]1CO[C@H]1C[C@H](O)[C@@H](N(C)C(=O)OCC[Si](C)(C)C)CO1.

What is the InChIKey of 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate?

The InChIKey is NILPNJZIWJHHTL-ZHZOPCQYSA-N. The full InChI is InChI=1S/C40H48N4O11Si/c1-42(40(50)52-15-16-56(4,5)6)24-18-53-27(17-25(24)45)54-19-26-36(51-3)34(46)35(47)39(55-26)44-23-14-10-8-12-21(23)29-31-30(37(48)43(2)38(31)49)28-20-11-7-9-13-22(20)41-32(28)33(29)44/h7-14,24-27,34-36,39,41,45-47H,15-19H2,1-6H3/t24-,25-,26+,27-,34+,35+,36+,39+/m0/s1.

What are the key properties of 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate?

2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate has a molecular weight of 788.93 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl N-[(3S,4S,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-methoxy-6-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxan-2-yl]methoxy]-4-hydroxyoxan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 10605297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).