tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate

C36H55NO8Si — CID 91411174

IUPACtert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate
SMILESC[C@@H]1C=CC(O)[C@H]2OC(C)(C)O[C@H]2CC=Cc2cc(N(C(=O)OC(C)(C)C)C3CC3)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O[C@H]1C
InChIInChI=1S/C36H55NO8Si/c1-22-16-19-27(38)31-28(42-36(9,10)43-31)15-13-14-24-20-26(37(25-17-18-25)33(40)44-34(3,4)5)21-29(30(24)32(39)41-23(22)2)45-46(11,12)35(6,7)8/h13-14,16,19-23,25,27-28,31,38H,15,17-18H2,1-12H3/t22-,23+,27?,28+,31-/m1/s1
InChIKeyFKFKGGMVRPTIHU-OMYKEZQNSA-N
MW657.92 g/mol
LogP8.01
Rot. Bonds4

About tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate

tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate (PubChem CID 91411174) has the molecular formula C36H55NO8Si and a molecular weight of 657.92 g/mol. Its IUPAC name is tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate
PubChem CID91411174
Molecular FormulaC36H55NO8Si
Molecular Weight657.92 g/mol
Exact Mass657.37
IUPAC Nametert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate
SMILESC[C@@H]1C=CC(O)[C@H]2OC(C)(C)O[C@H]2CC=Cc2cc(N(C(=O)OC(C)(C)C)C3CC3)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O[C@H]1C
InChIInChI=1S/C36H55NO8Si/c1-22-16-19-27(38)31-28(42-36(9,10)43-31)15-13-14-24-20-26(37(25-17-18-25)33(40)44-34(3,4)5)21-29(30(24)32(39)41-23(22)2)45-46(11,12)35(6,7)8/h13-14,16,19-23,25,27-28,31,38H,15,17-18H2,1-12H3/t22-,23+,27?,28+,31-/m1/s1
InChIKeyFKFKGGMVRPTIHU-OMYKEZQNSA-N
XLogP8.01
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.92
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(5S,9S,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-ethylcarbamate
CID 91213141
tert-butyl N-[2-bis(prop-2-enoxy)phosphoryloxyethyl]-N-[(5S,9R,10R,11Z,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
CID 173488292
CID 58750274
CID 58750274
tert-butyl N-[(2E,5S,9S,11Z,14S)-18-[tert-butyl(dimethyl)silyl]oxy-7,7,14-trimethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]carbamate
CID 89200861
CID 173470844
CID 173470844
tert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate
CID 91154229
tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
CID 89200862
(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 58304869
tert-butyl N-[(4S,5R,8R,9S,10S)-18-[tert-butyl(dimethyl)silyl]oxy-9,10-dihydroxy-8-[(4-methoxyphenyl)methoxy]-4,5-dimethyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]-N-ethylcarbamate
CID 91498067
(5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 90925793
(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 59467074
tert-butyl N-ethyl-N-[(5S,9S,13R,14S)-11-fluoro-18-hydroxy-7,7,13,14-tetramethyl-10,16-dioxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
CID 123226825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate (CID 91411174) is tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate is C[C@@H]1C=CC(O)[C@H]2OC(C)(C)O[C@H]2CC=Cc2cc(N(C(=O)OC(C)(C)C)C3CC3)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O[C@H]1C.
What is the InChIKey of tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate?
The InChIKey is FKFKGGMVRPTIHU-OMYKEZQNSA-N. The full InChI is InChI=1S/C36H55NO8Si/c1-22-16-19-27(38)31-28(42-36(9,10)43-31)15-13-14-24-20-26(37(25-17-18-25)33(40)44-34(3,4)5)21-29(30(24)32(39)41-23(22)2)45-46(11,12)35(6,7)8/h13-14,16,19-23,25,27-28,31,38H,15,17-18H2,1-12H3/t22-,23+,27?,28+,31-/m1/s1.
What are the key properties of tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate?
tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate has a molecular weight of 657.92 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S,9R,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-cyclopropylcarbamate is sourced from PubChem (CID 91411174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).