tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate

C29H43NO12 — CID 171121409

IUPACtert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H](c2ccccc2)OC(=O)C[C@@]2(O)O[C@H]([C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)/C=C/[C@H]1OC
InChIInChI=1S/C29H43NO12/c1-28(2,3)42-27(36)30-14-13-19(17-9-7-6-8-10-17)40-22(32)15-29(37)26(35)24(34)23(33)25(41-29)18(31)11-12-20(38-4)21(16-30)39-5/h6-12,18-21,23-26,31,33-35,37H,13-16H2,1-5H3/b12-11+/t18-,19-,20+,21-,23-,24-,25-,26+,29+/m0/s1
InChIKeyUJTHCGWAAIHXIG-XOHANVENSA-N
MW597.66 g/mol
LogP0.42
Rot. Bonds3

About tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate

tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate (PubChem CID 171121409) has the molecular formula C29H43NO12 and a molecular weight of 597.66 g/mol. Its IUPAC name is tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate
PubChem CID171121409
Molecular FormulaC29H43NO12
Molecular Weight597.66 g/mol
Exact Mass597.28
IUPAC Nametert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H](c2ccccc2)OC(=O)C[C@@]2(O)O[C@H]([C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)/C=C/[C@H]1OC
InChIInChI=1S/C29H43NO12/c1-28(2,3)42-27(36)30-14-13-19(17-9-7-6-8-10-17)40-22(32)15-29(37)26(35)24(34)23(33)25(41-29)18(31)11-12-20(38-4)21(16-30)39-5/h6-12,18-21,23-26,31,33-35,37H,13-16H2,1-5H3/b12-11+/t18-,19-,20+,21-,23-,24-,25-,26+,29+/m0/s1
InChIKeyUJTHCGWAAIHXIG-XOHANVENSA-N
XLogP0.42
TPSA184.68 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate (CID 171121409) is tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H](c2ccccc2)OC(=O)C[C@@]2(O)O[C@H]([C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)/C=C/[C@H]1OC.
What is the InChIKey of tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate?
The InChIKey is UJTHCGWAAIHXIG-XOHANVENSA-N. The full InChI is InChI=1S/C29H43NO12/c1-28(2,3)42-27(36)30-14-13-19(17-9-7-6-8-10-17)40-22(32)15-29(37)26(35)24(34)23(33)25(41-29)18(31)11-12-20(38-4)21(16-30)39-5/h6-12,18-21,23-26,31,33-35,37H,13-16H2,1-5H3/b12-11+/t18-,19-,20+,21-,23-,24-,25-,26+,29+/m0/s1.
What are the key properties of tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate?
tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate has a molecular weight of 597.66 g/mol, XLogP of 0.42, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,14,16,17,18-pentahydroxy-10,11-dimethoxy-3-oxo-5-phenyl-4,19-dioxa-8-azabicyclo[13.3.1]nonadec-12-ene-8-carboxylate is sourced from PubChem (CID 171121409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).