(23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione

C59H86N2O17 — CID 6450198

IUPAC(23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione
SMILESCNc1ccc(C(=O)CC(O)CCC(C)/C2=C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC3O[C@H](C)[C@@H](N)[C@H](O)[C@@H]3O)CC(O)C(C)C(O)CC(=O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(=O)O2)cc1
InChIInChI=1S/C59H86N2O17/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-50(77-59-57(75)56(74)55(60)39(4)76-59)35-52(71)38(3)51(70)33-48(68)30-46(66)28-44(64)26-43(63)27-45(65)29-47(67)31-49(69)34-54(73)78-58(36)37(2)20-25-42(62)32-53(72)40-21-23-41(61-5)24-22-40/h6-19,21-24,37-39,42-45,47,49-52,55-57,59,61-65,67,69-71,74-75H,20,25-35,60H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,58-36-/t37?,38?,39-,42?,43?,44?,45?,47?,49?,50?,51?,52?,55-,56+,57+,59?/m1/s1
InChIKeyQPQMKHKBRKAVRZ-FWIVLUFVSA-N
MW1095.33 g/mol
LogP3.79
Rot. Bonds10

About (23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione

(23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione (PubChem CID 6450198) has the molecular formula C59H86N2O17 and a molecular weight of 1095.33 g/mol. Its IUPAC name is (23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione.

Molecular Properties

Compound Name(23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione
PubChem CID6450198
Molecular FormulaC59H86N2O17
Molecular Weight1095.33 g/mol
Exact Mass1094.59
IUPAC Name(23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione
SMILESCNc1ccc(C(=O)CC(O)CCC(C)/C2=C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC3O[C@H](C)[C@@H](N)[C@H](O)[C@@H]3O)CC(O)C(C)C(O)CC(=O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(=O)O2)cc1
InChIInChI=1S/C59H86N2O17/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-50(77-59-57(75)56(74)55(60)39(4)76-59)35-52(71)38(3)51(70)33-48(68)30-46(66)28-44(64)26-43(63)27-45(65)29-47(67)31-49(69)34-54(73)78-58(36)37(2)20-25-42(62)32-53(72)40-21-23-41(61-5)24-22-40/h6-19,21-24,37-39,42-45,47,49-52,55-57,59,61-65,67,69-71,74-75H,20,25-35,60H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,58-36-/t37?,38?,39-,42?,43?,44?,45?,47?,49?,50?,51?,52?,55-,56+,57+,59?/m1/s1
InChIKeyQPQMKHKBRKAVRZ-FWIVLUFVSA-N
XLogP3.79
TPSA336.32 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.33
LogP ≤ 53.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione?
The IUPAC name of (23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione (CID 6450198) is (23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione.
What is the SMILES notation for (23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione?
The canonical SMILES for (23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione is CNc1ccc(C(=O)CC(O)CCC(C)/C2=C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC3O[C@H](C)[C@@H](N)[C@H](O)[C@@H]3O)CC(O)C(C)C(O)CC(=O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(=O)O2)cc1.
What is the InChIKey of (23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione?
The InChIKey is QPQMKHKBRKAVRZ-FWIVLUFVSA-N. The full InChI is InChI=1S/C59H86N2O17/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-50(77-59-57(75)56(74)55(60)39(4)76-59)35-52(71)38(3)51(70)33-48(68)30-46(66)28-44(64)26-43(63)27-45(65)29-47(67)31-49(69)34-54(73)78-58(36)37(2)20-25-42(62)32-53(72)40-21-23-41(61-5)24-22-40/h6-19,21-24,37-39,42-45,47,49-52,55-57,59,61-65,67,69-71,74-75H,20,25-35,60H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,58-36-/t37?,38?,39-,42?,43?,44?,45?,47?,49?,50?,51?,52?,55-,56+,57+,59?/m1/s1.
What are the key properties of (23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione?
(23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione has a molecular weight of 1095.33 g/mol, XLogP of 3.79, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (23E,25E,27E,29E,31E,33E,35E,37Z)-22-[(3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,10,12,18,20-heptahydroxy-38-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-19,37-dimethyl-1-oxacyclooctatriaconta-23,25,27,29,31,33,35,37-octaene-2,14,16-trione is sourced from PubChem (CID 6450198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).