(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C60H87NO22 — CID 6449385

About (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 6449385) has the molecular formula C60H87NO22 and a molecular weight of 1174.34 g/mol. Its IUPAC name is (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

Molecular Properties

• Compound Name: (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• PubChem CID: 6449385
• Molecular Formula: C60H87NO22
• Molecular Weight: 1174.34 g/mol
• Exact Mass: 1173.57
• IUPAC Name: (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• SMILES: CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OC(C)C(O)C(NCC(=O)C(O)C3OC(c4ccccc4)OCC3O)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O
• InChI: InChI=1S/C60H87NO22/c1-34-20-16-13-11-9-7-5-6-8-10-12-14-19-23-42(81-59-55(74)51(53(72)37(4)80-59)61-32-46(68)54(73)56-47(69)33-78-58(82-56)38-21-17-15-18-22-38)29-48-50(57(75)76)45(67)31-60(77,83-48)30-41(64)27-44(66)43(65)25-24-39(62)26-40(63)28-49(70)79-36(3)35(2)52(34)71/h5-23,34-37,39-45,47-48,50-56,58-59,61-67,69,71-74,77H,24-33H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,20-16+,23-19+
• InChIKey: YYVJNIYMABZJJH-JUDDJSFDSA-N
• XLogP: 0.75
• TPSA: 381.61 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.34
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 6449385) is (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

What is the SMILES notation for (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The canonical SMILES for (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2OC(C)C(O)C(NCC(=O)C(O)C3OC(c4ccccc4)OCC3O)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O.

What is the InChIKey of (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The InChIKey is YYVJNIYMABZJJH-JUDDJSFDSA-N. The full InChI is InChI=1S/C60H87NO22/c1-34-20-16-13-11-9-7-5-6-8-10-12-14-19-23-42(81-59-55(74)51(53(72)37(4)80-59)61-32-46(68)54(73)56-47(69)33-78-58(82-56)38-21-17-15-18-22-38)29-48-50(57(75)76)45(67)31-60(77,83-48)30-41(64)27-44(66)43(65)25-24-39(62)26-40(63)28-49(70)79-36(3)35(2)52(34)71/h5-23,34-37,39-45,47-48,50-56,58-59,61-67,69,71-74,77H,24-33H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,20-16+,23-19+.

What are the key properties of (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 1174.34 g/mol, XLogP of 0.75, 9 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-4-[[3-hydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 6449385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).