tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate

C47H66N8O20S — CID 59524954

IUPACtert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(OCc3ccccc3)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C47H66N8O20S/c1-22-19-55-38(39(22)62)43(66)49-18-26(57)15-28(50-46(69)74-47(3,4)5)40(63)51-35(23(2)56)44(67)54-20-27(58)16-29(54)41(64)52-36(42(65)53-37(45(55)68)31(60)17-34(48)61)30(59)13-25-11-12-32(33(14-25)75-76(70,71)72)73-21-24-9-7-6-8-10-24/h6-12,14,22-23,26-31,35-39,56-60,62H,13,15-21H2,1-5H3,(H2,48,61)(H,49,66)(H,50,69)(H,51,63)(H,52,64)(H,53,65)(H,70,71,72)/t22-,23+,26+,27+,28-,29-,30+,31+,35-,36-,37-,38-,39-/m0/s1
InChIKeyKDQBYGZBSWCEAW-JGNQPSHGSA-N
MW1095.15 g/mol
LogP-4.63
Rot. Bonds13

About tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate

tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate (PubChem CID 59524954) has the molecular formula C47H66N8O20S and a molecular weight of 1095.15 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate
PubChem CID59524954
Molecular FormulaC47H66N8O20S
Molecular Weight1095.15 g/mol
Exact Mass1094.41
IUPAC Nametert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(OCc3ccccc3)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
InChIInChI=1S/C47H66N8O20S/c1-22-19-55-38(39(22)62)43(66)49-18-26(57)15-28(50-46(69)74-47(3,4)5)40(63)51-35(23(2)56)44(67)54-20-27(58)16-29(54)41(64)52-36(42(65)53-37(45(55)68)31(60)17-34(48)61)30(59)13-25-11-12-32(33(14-25)75-76(70,71)72)73-21-24-9-7-6-8-10-24/h6-12,14,22-23,26-31,35-39,56-60,62H,13,15-21H2,1-5H3,(H2,48,61)(H,49,66)(H,50,69)(H,51,63)(H,52,64)(H,53,65)(H,70,71,72)/t22-,23+,26+,27+,28-,29-,30+,31+,35-,36-,37-,38-,39-/m0/s1
InChIKeyKDQBYGZBSWCEAW-JGNQPSHGSA-N
XLogP-4.63
TPSA432.65 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.15
LogP ≤ 5-4.63
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate (CID 59524954) is tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate is C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)Cc2ccc(OCc3ccccc3)c(OS(=O)(=O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.
What is the InChIKey of tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate?
The InChIKey is KDQBYGZBSWCEAW-JGNQPSHGSA-N. The full InChI is InChI=1S/C47H66N8O20S/c1-22-19-55-38(39(22)62)43(66)49-18-26(57)15-28(50-46(69)74-47(3,4)5)40(63)51-35(23(2)56)44(67)54-20-27(58)16-29(54)41(64)52-36(42(65)53-37(45(55)68)31(60)17-34(48)61)30(59)13-25-11-12-32(33(14-25)75-76(70,71)72)73-21-24-9-7-6-8-10-24/h6-12,14,22-23,26-31,35-39,56-60,62H,13,15-21H2,1-5H3,(H2,48,61)(H,49,66)(H,50,69)(H,51,63)(H,52,64)(H,53,65)(H,70,71,72)/t22-,23+,26+,27+,28-,29-,30+,31+,35-,36-,37-,38-,39-/m0/s1.
What are the key properties of tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate?
tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate has a molecular weight of 1095.15 g/mol, XLogP of -4.63, 13 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-phenylmethoxy-3-sulfooxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate is sourced from PubChem (CID 59524954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).