ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate

C63H92N2O18 — CID 4873093

About ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate

ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate (PubChem CID 4873093) has the molecular formula C63H92N2O18 and a molecular weight of 1165.42 g/mol. Its IUPAC name is ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate.

Molecular Properties

• Compound Name: ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate
• PubChem CID: 4873093
• Molecular Formula: C63H92N2O18
• Molecular Weight: 1165.42 g/mol
• Exact Mass: 1164.63
• IUPAC Name: ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate
• SMILES: CCNC1C(O)C(C)OC(OC2C=CC=CC=CC=CC=CC=CC=CC(C)C(C(C)CC(C)C(O)CC(=O)c3ccc(N)cc3)OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(=O)OCC)C(O)C2)C1O
• InChI: InChI=1S/C63H92N2O18/c1-7-65-58-59(77)42(6)81-63(60(58)78)82-51-25-20-18-16-14-12-10-9-11-13-15-17-19-22-39(3)61(41(5)30-40(4)52(72)38-53(73)43-26-28-44(64)29-27-43)83-56(76)36-46(67)24-21-23-45(66)31-47(68)32-48(69)33-49(70)34-50(71)35-54(74)57(55(75)37-51)62(79)80-8-2/h9-20,22,25-29,39-42,47-49,51-52,54-55,57-61,63,65,68-70,72,74-75,77-78H,7-8,21,23-24,30-38,64H2,1-6H3
• InChIKey: VPBAPNNTTUZKID-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 339.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.42
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate?

The IUPAC name of ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate (CID 4873093) is ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate.

What is the SMILES notation for ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate?

The canonical SMILES for ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate is CCNC1C(O)C(C)OC(OC2C=CC=CC=CC=CC=CC=CC=CC(C)C(C(C)CC(C)C(O)CC(=O)c3ccc(N)cc3)OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC(=O)CC(O)C(C(=O)OCC)C(O)C2)C1O.

What is the InChIKey of ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate?

The InChIKey is VPBAPNNTTUZKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H92N2O18/c1-7-65-58-59(77)42(6)81-63(60(58)78)82-51-25-20-18-16-14-12-10-9-11-13-15-17-19-22-39(3)61(41(5)30-40(4)52(72)38-53(73)43-26-28-44(64)29-27-43)83-56(76)36-46(67)24-21-23-45(66)31-47(68)32-48(69)33-49(70)34-50(71)35-54(74)57(55(75)37-51)62(79)80-8-2/h9-20,22,25-29,39-42,47-49,51-52,54-55,57-61,63,65,68-70,72,74-75,77-78H,7-8,21,23-24,30-38,64H2,1-6H3.

What are the key properties of ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate?

ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate has a molecular weight of 1165.42 g/mol, XLogP of 4.74, 13 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 38-[7-(4-aminophenyl)-5-hydroxy-4-methyl-7-oxoheptan-2-yl]-22-[4-(ethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,12,14,18,20-pentahydroxy-37-methyl-2,4,8,16-tetraoxo-1-oxacyclooctatriaconta-23,25,27,29,31,33,35-heptaene-19-carboxylate is sourced from PubChem (CID 4873093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).