tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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

C44H70N8O18 — CID 59982827

About tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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 59982827) has the molecular formula C44H70N8O18 and a molecular weight of 999.08 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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 Name: tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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: 59982827
• Molecular Formula: C44H70N8O18
• Molecular Weight: 999.08 g/mol
• Exact Mass: 998.48
• IUPAC Name: tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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
• SMILES: COc1cc(C[C@@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)C(NC(=O)OC(C)(C)C)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC2=O)ccc1O
• InChI: InChI=1S/C44H70N8O18/c1-20-16-52-35(36(20)61)40(65)46-15-24(56)13-26(47-43(68)70-44(3,4)5)37(62)48-32(21(2)55)41(66)51-17-25(57)14-27(51)38(63)49-33(30(60)11-22-7-8-28(58)31(12-22)69-6)39(64)50-34(42(52)67)29(59)9-10-45-23(18-53)19-54/h7-8,12,20-21,23-27,29-30,32-36,45,53-61H,9-11,13-19H2,1-6H3,(H,46,65)(H,47,68)(H,48,62)(H,49,63)(H,50,64)/t20-,21+,24+,25+,26?,27-,29+,30+,32-,33-,34-,35-,36-/m0/s1
• InChIKey: AEOILCNATYURJN-RMXBCXEWSA-N
• XLogP: -6.22
• TPSA: 398.68 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.08
LogP ≤ 5	-6.22
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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 59982827) is tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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 COc1cc(C[C@@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)C(NC(=O)OC(C)(C)C)C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC2=O)ccc1O.

What is the InChIKey of tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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 AEOILCNATYURJN-RMXBCXEWSA-N. The full InChI is InChI=1S/C44H70N8O18/c1-20-16-52-35(36(20)61)40(65)46-15-24(56)13-26(47-43(68)70-44(3,4)5)37(62)48-32(21(2)55)41(66)51-17-25(57)14-27(51)38(63)49-33(30(60)11-22-7-8-28(58)31(12-22)69-6)39(64)50-34(42(52)67)29(59)9-10-45-23(18-53)19-54/h7-8,12,20-21,23-27,29-30,32-36,45,53-61H,9-11,13-19H2,1-6H3,(H,46,65)(H,47,68)(H,48,62)(H,49,63)(H,50,64)/t20-,21+,24+,25+,26?,27-,29+,30+,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of tert-butyl N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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 999.08 g/mol, XLogP of -6.22, 13 rotatable bonds, 15 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,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)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 59982827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).