tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate

C39H67NO9 — CID 135756096

IUPACtert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate
SMILESCCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@@H](C[C@@H](CCC)N(C)C(=O)OC(C)(C)C)O2)[C@@H](C)[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1
InChIInChI=1S/C39H67NO9/c1-11-13-27(40(10)38(43)49-39(7,8)9)21-29-15-17-31(44-29)23(3)35-24(4)32-19-20-34(47-32)26(6)36(41)46-28(14-12-2)22-30-16-18-33(45-30)25(5)37(42)48-35/h23-35H,11-22H2,1-10H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+/m1/s1
InChIKeyLPBKTCNSJJCKHX-AOYIXHKTSA-N
MW693.96 g/mol
LogP7.63
Rot. Bonds9

About tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate

tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate (PubChem CID 135756096) has the molecular formula C39H67NO9 and a molecular weight of 693.96 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate
PubChem CID135756096
Molecular FormulaC39H67NO9
Molecular Weight693.96 g/mol
Exact Mass693.48
IUPAC Nametert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate
SMILESCCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@@H](C[C@@H](CCC)N(C)C(=O)OC(C)(C)C)O2)[C@@H](C)[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1
InChIInChI=1S/C39H67NO9/c1-11-13-27(40(10)38(43)49-39(7,8)9)21-29-15-17-31(44-29)23(3)35-24(4)32-19-20-34(47-32)26(6)36(41)46-28(14-12-2)22-30-16-18-33(45-30)25(5)37(42)48-35/h23-35H,11-22H2,1-10H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+/m1/s1
InChIKeyLPBKTCNSJJCKHX-AOYIXHKTSA-N
XLogP7.63
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.96
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
CID 11444958
5-ethyl-2,11,14,20,29-pentamethyl-23,32-di(propan-2-yl)-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
CID 163056206
tert-butyl (2S)-2-[(2R,5S)-5-[(2S)-2-hydroxypentyl]oxolan-2-yl]propanoate
CID 11161978
(1S,2S,5S,8R,9R,12S,14S)-8-hydroxy-5-[(2R)-2-hydroxybutyl]-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione
CID 22953358
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
(3R,4R,6S,7R,8aR)-3-[(1R)-1-[(2R,5S)-5-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypentyl]oxolan-2-yl]ethyl]-4,6-dimethyl-1,1-dioxo-3,4,6,7,8,8a-hexahydro-2,1λ6-benzoxathiin-7-ol
CID 11455373
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-methyl-N-[(2R)-1-oxopentan-2-yl]carbamate
CID 143576868
tert-butyl N-[(2R)-1-amino-3-cyclopropylpropan-2-yl]-N-methylcarbamate
CID 169096210
tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
CID 170245620
(1S,5S,7R,10S,14R,16R,19S,20S,23R,25R,28S,29R,34R)-5-hydroxy-2,11,14,20,23,29,32-heptamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
CID 59163278
tert-butyl N-methyl-N-[2-[(2-propyloxan-4-yl)amino]ethyl]carbamate
CID 103991105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate (CID 135756096) is tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate is CCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@@H](C[C@@H](CCC)N(C)C(=O)OC(C)(C)C)O2)[C@@H](C)[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1.
What is the InChIKey of tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate?
The InChIKey is LPBKTCNSJJCKHX-AOYIXHKTSA-N. The full InChI is InChI=1S/C39H67NO9/c1-11-13-27(40(10)38(43)49-39(7,8)9)21-29-15-17-31(44-29)23(3)35-24(4)32-19-20-34(47-32)26(6)36(41)46-28(14-12-2)22-30-16-18-33(45-30)25(5)37(42)48-35/h23-35H,11-22H2,1-10H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate has a molecular weight of 693.96 g/mol, XLogP of 7.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2R)-1-[(2S,5R)-5-[(1R)-1-[(1S,2S,3S,6S,7R,10S,12S,15R,16R)-2,6,15-trimethyl-5,14-dioxo-12-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosan-3-yl]ethyl]oxolan-2-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 135756096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).