(1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid

C37H43N3O12 — CID 163086114

About (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid

(1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid (PubChem CID 163086114) has the molecular formula C37H43N3O12 and a molecular weight of 721.76 g/mol. Its IUPAC name is (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid
• PubChem CID: 163086114
• Molecular Formula: C37H43N3O12
• Molecular Weight: 721.76 g/mol
• Exact Mass: 721.28
• IUPAC Name: (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid
• SMILES: CN[C@H]1CCC[C@@H]2Oc3cc(O[C@@H]4O[C@@]5(C(=O)O)[C@@H](NC)CN[C@@](O)([C@H]4O)[C@@H]5O)cc(-c4cccc(O)c4)c3[C@@H]3Oc4c(OC)c(OC)cc1c4[C@H]23
• InChI: InChI=1S/C37H43N3O12/c1-38-21-9-6-10-22-28-27-20(21)14-24(47-3)29(48-4)31(27)51-30(28)26-19(16-7-5-8-17(41)11-16)12-18(13-23(26)50-22)49-33-32(42)37(46)34(43)36(52-33,35(44)45)25(39-2)15-40-37/h5,7-8,11-14,21-22,25,28,30,32-34,38-43,46H,6,9-10,15H2,1-4H3,(H,44,45)/t21-,22-,25-,28-,30-,32-,33+,34+,36-,37+/m0/s1
• InChIKey: RIARLDCMGHKJAY-PMHRHOOYSA-N
• XLogP: 1.66
• TPSA: 209.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.76
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

The IUPAC name of (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid (CID 163086114) is (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid.

What is the SMILES notation for (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

The canonical SMILES for (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid is CN[C@H]1CCC[C@@H]2Oc3cc(O[C@@H]4O[C@@]5(C(=O)O)[C@@H](NC)CN[C@@](O)([C@H]4O)[C@@H]5O)cc(-c4cccc(O)c4)c3[C@@H]3Oc4c(OC)c(OC)cc1c4[C@H]23.

What is the InChIKey of (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

The InChIKey is RIARLDCMGHKJAY-PMHRHOOYSA-N. The full InChI is InChI=1S/C37H43N3O12/c1-38-21-9-6-10-22-28-27-20(21)14-24(47-3)29(48-4)31(27)51-30(28)26-19(16-7-5-8-17(41)11-16)12-18(13-23(26)50-22)49-33-32(42)37(46)34(43)36(52-33,35(44)45)25(39-2)15-40-37/h5,7-8,11-14,21-22,25,28,30,32-34,38-43,46H,6,9-10,15H2,1-4H3,(H,44,45)/t21-,22-,25-,28-,30-,32-,33+,34+,36-,37+/m0/s1.

What are the key properties of (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid?

(1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid has a molecular weight of 721.76 g/mol, XLogP of 1.66, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,5S,8S,9R)-4,5,9-trihydroxy-3-[[(1R,9S,13S,20R)-3-(3-hydroxyphenyl)-16,17-dimethoxy-13-(methylamino)-8,21-dioxapentacyclo[16.2.1.02,7.09,20.014,19]henicosa-2,4,6,14,16,18-hexaen-5-yl]oxy]-8-(methylamino)-2-oxa-6-azabicyclo[3.3.1]nonane-1-carboxylic acid is sourced from PubChem (CID 163086114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).