tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate

C63H108N2O13Si2 — CID 102256542

About tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate

tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate (PubChem CID 102256542) has the molecular formula C63H108N2O13Si2 and a molecular weight of 1157.73 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate
• PubChem CID: 102256542
• Molecular Formula: C63H108N2O13Si2
• Molecular Weight: 1157.73 g/mol
• Exact Mass: 1156.74
• IUPAC Name: tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate
• SMILES: C=CCOC(=O)NC[C@H](C)[C@@H](C)C[C@@]12CCC([C@H](CO)NC(=O)OC(C)(C)C)=C[C@@H]1[C@@H]1O[C@]3(C[C@H]4CCC[C@@]5(CC[C@@]6(O[C@@H](CC[C@@]6(C)O[Si](CC)(CC)CC)CC(=C)CCCC2=O)O5)O4)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3
• InChI: InChI=1S/C63H108N2O13Si2/c1-18-34-70-55(68)64-40-45(8)43(6)37-60-31-27-46(50(41-66)65-56(69)75-57(9,10)11)36-49(60)53-54-52(76-79(16,17)58(12,13)14)44(7)38-62(73-53,74-54)39-48-25-23-29-61(71-48)32-33-63(77-61)59(15,78-80(19-2,20-3)21-4)30-28-47(72-63)35-42(5)24-22-26-51(60)67/h18,36,43-45,47-50,52-54,66H,1,5,19-35,37-41H2,2-4,6-17H3,(H,64,68)(H,65,69)/t43-,44+,45-,47-,48+,49+,50-,52+,53-,54-,59+,60-,61+,62+,63+/m0/s1
• InChIKey: PYWZLOGCKAUKFM-AGMJHMKISA-N
• XLogP: 13.50
• TPSA: 178.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.73
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate (CID 102256542) is tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate is C=CCOC(=O)NC[C@H](C)[C@@H](C)C[C@@]12CCC([C@H](CO)NC(=O)OC(C)(C)C)=C[C@@H]1[C@@H]1O[C@]3(C[C@H]4CCC[C@@]5(CC[C@@]6(O[C@@H](CC[C@@]6(C)O[Si](CC)(CC)CC)CC(=C)CCCC2=O)O5)O4)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O3.

What is the InChIKey of tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate?

The InChIKey is PYWZLOGCKAUKFM-AGMJHMKISA-N. The full InChI is InChI=1S/C63H108N2O13Si2/c1-18-34-70-55(68)64-40-45(8)43(6)37-60-31-27-46(50(41-66)65-56(69)75-57(9,10)11)36-49(60)53-54-52(76-79(16,17)58(12,13)14)44(7)38-62(73-53,74-54)39-48-25-23-29-61(71-48)32-33-63(77-61)59(15,78-80(19-2,20-3)21-4)30-28-47(72-63)35-42(5)24-22-26-51(60)67/h18,36,43-45,47-50,52-54,66H,1,5,19-35,37-41H2,2-4,6-17H3,(H,64,68)(H,65,69)/t43-,44+,45-,47-,48+,49+,50-,52+,53-,54-,59+,60-,61+,62+,63+/m0/s1.

What are the key properties of tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate?

tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate has a molecular weight of 1157.73 g/mol, XLogP of 13.50, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 102256542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).