(2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid

C56H61N7O17S — CID 177164049

About (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid

(2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid (PubChem CID 177164049) has the molecular formula C56H61N7O17S and a molecular weight of 1136.20 g/mol. Its IUPAC name is (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid
• PubChem CID: 177164049
• Molecular Formula: C56H61N7O17S
• Molecular Weight: 1136.20 g/mol
• Exact Mass: 1135.38
• IUPAC Name: (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid
• SMILES: C=C[C@@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OS(=O)(=O)Oc3cc(C(=O)N(C)CC(C)(C)COCC(C)(C)Cn4cc(CN5C(=O)C=CC5=O)nn4)ccc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)C3=C)cc1c2CC
• InChI: InChI=1S/C56H61N7O17S/c1-10-34-35-20-33(14-15-39(35)57-45-36(34)24-62-40(45)21-38-37(50(62)69)25-76-53(72)56(38,11-2)12-3)79-81(73,74)80-42-19-31(13-16-41(42)77-52-30(4)46(66)47(67)48(78-52)51(70)71)49(68)60(9)26-54(5,6)28-75-29-55(7,8)27-61-22-32(58-59-61)23-63-43(64)17-18-44(63)65/h11,13-22,46-48,52,66-67H,2,4,10,12,23-29H2,1,3,5-9H3,(H,70,71)/t46-,47+,48+,52-,56+/m1/s1
• InChIKey: BMLBSSIORSFJTA-UWCGWALMSA-N
• XLogP: 3.90
• TPSA: 307.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.20
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid (CID 177164049) is (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid is C=C[C@@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OS(=O)(=O)Oc3cc(C(=O)N(C)CC(C)(C)COCC(C)(C)Cn4cc(CN5C(=O)C=CC5=O)nn4)ccc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)C3=C)cc1c2CC.

What is the InChIKey of (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid?

The InChIKey is BMLBSSIORSFJTA-UWCGWALMSA-N. The full InChI is InChI=1S/C56H61N7O17S/c1-10-34-35-20-33(14-15-39(35)57-45-36(34)24-62-40(45)21-38-37(50(62)69)25-76-53(72)56(38,11-2)12-3)79-81(73,74)80-42-19-31(13-16-41(42)77-52-30(4)46(66)47(67)48(78-52)51(70)71)49(68)60(9)26-54(5,6)28-75-29-55(7,8)27-61-22-32(58-59-61)23-63-43(64)17-18-44(63)65/h11,13-22,46-48,52,66-67H,2,4,10,12,23-29H2,1,3,5-9H3,(H,70,71)/t46-,47+,48+,52-,56+/m1/s1.

What are the key properties of (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid?

(2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid has a molecular weight of 1136.20 g/mol, XLogP of 3.90, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,6S)-6-[4-[[3-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-methylcarbamoyl]-2-[[(19R)-19-ethenyl-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxysulfonyloxy]phenoxy]-3,4-dihydroxy-5-methylideneoxane-2-carboxylic acid is sourced from PubChem (CID 177164049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).