tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate

C45H67NO13 — CID 156531913

IUPACtert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate
SMILESC=C1CC2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)CC3[C@H](CC4OC(CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CNC(=O)OC(C)(C)C)[C@@H]3OC
InChIInChI=1S/C45H67NO13/c1-22-14-27-8-10-31-23(2)15-29(51-31)12-13-45-20-36-39(57-45)40-41(56-36)42(58-45)38-32(55-40)11-9-28(53-38)16-25(47)17-30-34(19-33(52-27)24(22)3)54-35(37(30)50-7)18-26(48)21-46-43(49)59-44(4,5)6/h22,26-42,48H,2-3,8-21H2,1,4-7H3,(H,46,49)/t22-,26+,27?,28-,29?,30?,31?,32+,33?,34+,35-,36-,37-,38+,39+,40+,41-,42+,45+/m1/s1
InChIKeySYVQGZHYJQCAEC-WTHCUGNCSA-N
MW830.02 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate

tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate (PubChem CID 156531913) has the molecular formula C45H67NO13 and a molecular weight of 830.02 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate
PubChem CID156531913
Molecular FormulaC45H67NO13
Molecular Weight830.02 g/mol
Exact Mass829.46
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate
SMILESC=C1CC2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)CC3[C@H](CC4OC(CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CNC(=O)OC(C)(C)C)[C@@H]3OC
InChIInChI=1S/C45H67NO13/c1-22-14-27-8-10-31-23(2)15-29(51-31)12-13-45-20-36-39(57-45)40-41(56-36)42(58-45)38-32(55-40)11-9-28(53-38)16-25(47)17-30-34(19-33(52-27)24(22)3)54-35(37(30)50-7)18-26(48)21-46-43(49)59-44(4,5)6/h22,26-42,48H,2-3,8-21H2,1,4-7H3,(H,46,49)/t22-,26+,27?,28-,29?,30?,31?,32+,33?,34+,35-,36-,37-,38+,39+,40+,41-,42+,45+/m1/s1
InChIKeySYVQGZHYJQCAEC-WTHCUGNCSA-N
XLogP5.00
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.02
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate (CID 156531913) is tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate is C=C1CC2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)CC3[C@H](CC4OC(CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CNC(=O)OC(C)(C)C)[C@@H]3OC.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate?
The InChIKey is SYVQGZHYJQCAEC-WTHCUGNCSA-N. The full InChI is InChI=1S/C45H67NO13/c1-22-14-27-8-10-31-23(2)15-29(51-31)12-13-45-20-36-39(57-45)40-41(56-36)42(58-45)38-32(55-40)11-9-28(53-38)16-25(47)17-30-34(19-33(52-27)24(22)3)54-35(37(30)50-7)18-26(48)21-46-43(49)59-44(4,5)6/h22,26-42,48H,2-3,8-21H2,1,4-7H3,(H,46,49)/t22-,26+,27?,28-,29?,30?,31?,32+,33?,34+,35-,36-,37-,38+,39+,40+,41-,42+,45+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate?
tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate has a molecular weight of 830.02 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate is sourced from PubChem (CID 156531913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).