(1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C58H84N2O18 — CID 163051931

About (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

(1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 163051931) has the molecular formula C58H84N2O18 and a molecular weight of 1097.31 g/mol. Its IUPAC name is (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• PubChem CID: 163051931
• Molecular Formula: C58H84N2O18
• Molecular Weight: 1097.31 g/mol
• Exact Mass: 1096.57
• IUPAC Name: (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• SMILES: C[C@@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CCCC(=O)CC(=O)O[C@H]1[C@H](C)CC[C@H](O)CC(=O)c1ccc(N)cc1)C[C@H](O)[C@H]2C(=O)O
• InChI: InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/t35-,36-,37+,40+,42+,43-,44-,45-,46-,48+,49+,51-,52+,53+,54+,55-,57-,58+/m1/s1
• InChIKey: LWTOHQGGAJCWFV-MUMDMPGPSA-N
• XLogP: 3.32
• TPSA: 359.54 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.31
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The IUPAC name of (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 163051931) is (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

What is the SMILES notation for (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The canonical SMILES for (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is C[C@@H]1C=CC=CC=CC=CC=CC=CC=C[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)CCCC(=O)CC(=O)O[C@H]1[C@H](C)CC[C@H](O)CC(=O)c1ccc(N)cc1)C[C@H](O)[C@H]2C(=O)O.

What is the InChIKey of (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The InChIKey is LWTOHQGGAJCWFV-MUMDMPGPSA-N. The full InChI is InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/t35-,36-,37+,40+,42+,43-,44-,45-,46-,48+,49+,51-,52+,53+,54+,55-,57-,58+/m1/s1.

What are the key properties of (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

(1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 1097.31 g/mol, XLogP of 3.32, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,7R,9S,17S,18R,33S,35S,36R,37S)-33-[(2S,3S,4S,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2R,5S)-7-(4-aminophenyl)-5-hydroxy-7-oxoheptan-2-yl]-1,3,5,7,9,37-hexahydroxy-18-methyl-13,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 163051931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).