prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate

C39H58N8O20S — CID 59998260

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

prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate (PubChem CID 59998260) has the molecular formula C39H58N8O20S and a molecular weight of 991.00 g/mol. Its IUPAC name is prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate
• PubChem CID: 59998260
• Molecular Formula: C39H58N8O20S
• Molecular Weight: 991.00 g/mol
• Exact Mass: 990.35
• IUPAC Name: prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate
• SMILES: C=CCOC(=O)NCC[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)c(OSOOO)c2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](N)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C1=O
• InChI: InChI=1S/C39H58N8O20S/c1-4-9-64-39(62)41-8-7-24(52)27-38(61)47-14-16(2)30(53)29(47)36(59)42-13-19(49)11-21(40)33(56)43-26(17(3)48)37(60)46-15-20(50)12-22(46)34(57)45-28(35(58)44-27)32(55)31(54)18-5-6-23(51)25(10-18)65-68-67-66-63/h4-6,10,16-17,19-22,24,26-32,48-55,63H,1,7-9,11-15,40H2,2-3H3,(H,41,62)(H,42,59)(H,43,56)(H,44,58)(H,45,57)/t16-,17+,19+,20+,21+,22+,24-,26+,27+,28+,29+,30+,31+,32+/m1/s1
• InChIKey: WPUIMFKQZHHKFT-MZNBQQIWSA-N
• XLogP: -5.97
• TPSA: 431.13 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.00
LogP ≤ 5	-5.97
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate?

The IUPAC name of prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate (CID 59998260) is prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate?

The canonical SMILES for prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate is C=CCOC(=O)NCC[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)c(OSOOO)c2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](N)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C1=O.

What is the InChIKey of prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate?

The InChIKey is WPUIMFKQZHHKFT-MZNBQQIWSA-N. The full InChI is InChI=1S/C39H58N8O20S/c1-4-9-64-39(62)41-8-7-24(52)27-38(61)47-14-16(2)30(53)29(47)36(59)42-13-19(49)11-21(40)33(56)43-26(17(3)48)37(60)46-15-20(50)12-22(46)34(57)45-28(35(58)44-27)32(55)31(54)18-5-6-23(51)25(10-18)65-68-67-66-63/h4-6,10,16-17,19-22,24,26-32,48-55,63H,1,7-9,11-15,40H2,2-3H3,(H,41,62)(H,42,59)(H,43,56)(H,44,58)(H,45,57)/t16-,17+,19+,20+,21+,22+,24-,26+,27+,28+,29+,30+,31+,32+/m1/s1.

What are the key properties of prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate?

prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate has a molecular weight of 991.00 g/mol, XLogP of -5.97, 14 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-18-amino-6-[(1S,2S)-1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-3-yl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 59998260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).