(1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid

C59H59N3O22 — CID 163120988

About (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid

(1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid (PubChem CID 163120988) has the molecular formula C59H59N3O22 and a molecular weight of 1162.12 g/mol. Its IUPAC name is (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid.

Molecular Properties

• Compound Name: (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid
• PubChem CID: 163120988
• Molecular Formula: C59H59N3O22
• Molecular Weight: 1162.12 g/mol
• Exact Mass: 1161.36
• IUPAC Name: (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid
• SMILES: O=CC[C@@H](CO)C[C@]12OC(=O)[C@@]3(CC#C[C@](C(=O)O)(O1)C(O)(O)[C@H](O)[C@H]2O)O[C@@]12Oc4cc5oc(-c6cc(O)c(O)c(CCO)c6)cc(=O)c5c(O)c4[C@H](C4=CNC5N[C@@H]6CCC[C@@H](C6)C5=C4)C=C1Cc1[nH]ccc1C#CC[C@]3(O)[C@H](O)[C@H]2O
• InChI: InChI=1S/C59H59N3O22/c63-14-8-27(26-65)24-57-48(71)50(73)59(78,79)55(83-57,52(74)75)11-3-12-56(53(76)82-57)54(77)10-2-5-28-7-13-60-37(28)21-33-20-35(32-18-36-29-4-1-6-34(17-29)62-51(36)61-25-32)43-42(81-58(33,84-56)49(72)47(54)70)23-41-44(46(43)69)38(66)22-40(80-41)31-16-30(9-15-64)45(68)39(67)19-31/h7,13-14,16,18-20,22-23,25,27,29,34-35,47-51,60-62,64-65,67-73,77-79H,1,4,6,8-10,12,15,17,21,24,26H2,(H,74,75)/t27-,29+,34-,35+,47-,48-,49-,50-,51?,54+,55-,56-,57+,58+/m1/s1
• InChIKey: BNGRLFYCXBFJQM-VOKLINHGSA-N
• XLogP: -0.85
• TPSA: 421.18 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.12
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid?

The IUPAC name of (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid (CID 163120988) is (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid.

What is the SMILES notation for (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid?

The canonical SMILES for (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid is O=CC[C@@H](CO)C[C@]12OC(=O)[C@@]3(CC#C[C@](C(=O)O)(O1)C(O)(O)[C@H](O)[C@H]2O)O[C@@]12Oc4cc5oc(-c6cc(O)c(O)c(CCO)c6)cc(=O)c5c(O)c4[C@H](C4=CNC5N[C@@H]6CCC[C@@H](C6)C5=C4)C=C1Cc1[nH]ccc1C#CC[C@]3(O)[C@H](O)[C@H]2O.

What is the InChIKey of (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid?

The InChIKey is BNGRLFYCXBFJQM-VOKLINHGSA-N. The full InChI is InChI=1S/C59H59N3O22/c63-14-8-27(26-65)24-57-48(71)50(73)59(78,79)55(83-57,52(74)75)11-3-12-56(53(76)82-57)54(77)10-2-5-28-7-13-60-37(28)21-33-20-35(32-18-36-29-4-1-6-34(17-29)62-51(36)61-25-32)43-42(81-58(33,84-56)49(72)47(54)70)23-41-44(46(43)69)38(66)22-40(80-41)31-16-30(9-15-64)45(68)39(67)19-31/h7,13-14,16,18-20,22-23,25,27,29,34-35,47-51,60-62,64-65,67-73,77-79H,1,4,6,8-10,12,15,17,21,24,26H2,(H,74,75)/t27-,29+,34-,35+,47-,48-,49-,50-,51?,54+,55-,56-,57+,58+/m1/s1.

What are the key properties of (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid?

(1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid has a molecular weight of 1162.12 g/mol, XLogP of -0.85, 10 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,1'S,4S,8S,10R,11R,13'S,25'S,28'R,29'R)-13'-[(1S,9R)-6,8-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]-7'-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-9,9,10,11,11',25',28',29'-octahydroxy-1-[(2R)-2-(hydroxymethyl)-4-oxobutyl]-3,9'-dioxospiro[2,12-dioxabicyclo[6.3.1]dodec-6-yne-4,26'-2,6,27-trioxa-18-azahexacyclo[23.2.2.01,15.03,12.05,10.017,21]nonacosa-3(12),4,7,10,14,17(21),19-heptaen-22-yne]-8-carboxylic acid is sourced from PubChem (CID 163120988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).