prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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

C39H58N8O19S — CID 59997995

About prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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 59997995) has the molecular formula C39H58N8O19S and a molecular weight of 975.00 g/mol. Its IUPAC name is prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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: 59997995
• Molecular Formula: C39H58N8O19S
• Molecular Weight: 975.00 g/mol
• Exact Mass: 974.35
• IUPAC Name: prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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)Cc2ccc(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/C39H58N8O19S/c1-4-9-63-39(61)41-8-7-25(52)30-38(60)47-15-17(2)32(54)31(47)36(58)42-14-20(49)12-22(40)33(55)43-28(18(3)48)37(59)46-16-21(50)13-23(46)34(56)44-29(35(57)45-30)26(53)10-19-5-6-24(51)27(11-19)64-67-66-65-62/h4-6,11,17-18,20-23,25-26,28-32,48-54,62H,1,7-10,12-16,40H2,2-3H3,(H,41,61)(H,42,58)(H,43,55)(H,44,56)(H,45,57)/t17-,18-,20+,21-,22+,23+,25-,26-,28+,29+,30+,31+,32+/m1/s1
• InChIKey: IZCUUOPRQHQHQV-RIIWXYSMSA-N
• XLogP: -5.47
• TPSA: 410.90 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.00
LogP ≤ 5	-5.47
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

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,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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 59997995) is prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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)Cc2ccc(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,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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 IZCUUOPRQHQHQV-RIIWXYSMSA-N. The full InChI is InChI=1S/C39H58N8O19S/c1-4-9-63-39(61)41-8-7-25(52)30-38(60)47-15-17(2)32(54)31(47)36(58)42-14-20(49)12-22(40)33(55)43-28(18(3)48)37(59)46-16-21(50)13-23(46)34(56)44-29(35(57)45-30)26(53)10-19-5-6-24(51)27(11-19)64-67-66-65-62/h4-6,11,17-18,20-23,25-26,28-32,48-54,62H,1,7-10,12-16,40H2,2-3H3,(H,41,61)(H,42,58)(H,43,55)(H,44,56)(H,45,57)/t17-,18-,20+,21-,22+,23+,25-,26-,28+,29+,30+,31+,32+/m1/s1.

What are the key properties of prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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 975.00 g/mol, XLogP of -5.47, 14 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[(3R)-3-[(3S,6S,9S,11R,15S,18S,20S,24S,25S,26R)-18-amino-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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 59997995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).