(19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

C66H100N4O18 — CID 20786842

About (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

(19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (PubChem CID 20786842) has the molecular formula C66H100N4O18 and a molecular weight of 1237.54 g/mol. Its IUPAC name is (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

Molecular Properties

• Compound Name: (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• PubChem CID: 20786842
• Molecular Formula: C66H100N4O18
• Molecular Weight: 1237.54 g/mol
• Exact Mass: 1236.70
• IUPAC Name: (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• SMILES: CCN1CCCC1CNC(=O)C1C(O)CC2(O)CC(O)CC(O)CC(O)CC(O)CC(=O)CC(O)CC(=O)OC(C(C)CCC(O)CC(=O)c3ccc(NC)cc3)C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)CC1O2
• InChI: InChI=1S/C66H100N4O18/c1-6-70-29-19-21-46(70)40-69-64(83)59-56(79)39-66(84)38-53(77)34-51(75)32-49(73)30-48(72)31-50(74)33-52(76)36-58(80)87-63(42(3)23-28-47(71)35-55(78)44-24-26-45(68-5)27-25-44)41(2)20-17-15-13-11-9-7-8-10-12-14-16-18-22-54(37-57(59)88-66)86-65-62(82)60(67)61(81)43(4)85-65/h7-18,20,22,24-27,41-43,46-49,51-54,56-57,59-63,65,68,71-73,75-77,79,81-82,84H,6,19,21,23,28-40,67H2,1-5H3,(H,69,83)/b8-7+,11-9+,12-10+,15-13+,16-14+,20-17+,22-18+/t41?,42?,43-,46?,47?,48?,49?,51?,52?,53?,54?,56?,57?,59?,60+,61-,62+,63?,65+,66?/m1/s1
• InChIKey: IQXVNLVEIBWNFJ-NNTWSFGHSA-N
• XLogP: 3.26
• TPSA: 360.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The IUPAC name of (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (CID 20786842) is (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

What is the SMILES notation for (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The canonical SMILES for (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is CCN1CCCC1CNC(=O)C1C(O)CC2(O)CC(O)CC(O)CC(O)CC(O)CC(=O)CC(O)CC(=O)OC(C(C)CCC(O)CC(=O)c3ccc(NC)cc3)C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)CC1O2.

What is the InChIKey of (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The InChIKey is IQXVNLVEIBWNFJ-NNTWSFGHSA-N. The full InChI is InChI=1S/C66H100N4O18/c1-6-70-29-19-21-46(70)40-69-64(83)59-56(79)39-66(84)38-53(77)34-51(75)32-49(73)30-48(72)31-50(74)33-52(76)36-58(80)87-63(42(3)23-28-47(71)35-55(78)44-24-26-45(68-5)27-25-44)41(2)20-17-15-13-11-9-7-8-10-12-14-16-18-22-54(37-57(59)88-66)86-65-62(82)60(67)61(81)43(4)85-65/h7-18,20,22,24-27,41-43,46-49,51-54,56-57,59-63,65,68,71-73,75-77,79,81-82,84H,6,19,21,23,28-40,67H2,1-5H3,(H,69,83)/b8-7+,11-9+,12-10+,15-13+,16-14+,20-17+,22-18+/t41?,42?,43-,46?,47?,48?,49?,51?,52?,53?,54?,56?,57?,59?,60+,61-,62+,63?,65+,66?/m1/s1.

What are the key properties of (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

(19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide has a molecular weight of 1237.54 g/mol, XLogP of 3.26, 14 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (19Z,21E,23E,25E,27E,29E,31E)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is sourced from PubChem (CID 20786842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).