(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride

C57H94ClN3O21 — CID 45258042

About (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride

(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride (PubChem CID 45258042) has the molecular formula C57H94ClN3O21 and a molecular weight of 1192.83 g/mol. Its IUPAC name is (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride
• PubChem CID: 45258042
• Molecular Formula: C57H94ClN3O21
• Molecular Weight: 1192.83 g/mol
• Exact Mass: 1191.61
• IUPAC Name: (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride
• SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NCC3(O)OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCN(C)C.Cl
• InChI: InChI=1S/C57H93N3O21.ClH/c1-33-19-17-15-13-11-9-7-8-10-12-14-16-18-20-40(80-55-52(72)48(50(70)36(4)79-55)59-32-57(76)53(73)51(71)44(67)31-77-57)28-45-47(54(74)58-23-24-60(5)6)43(66)30-56(75,81-45)29-42(65)41(64)22-21-37(61)25-38(62)26-39(63)27-46(68)78-35(3)34(2)49(33)69;/h7-20,33-45,47-53,55,59,61-67,69-73,75-76H,21-32H2,1-6H3,(H,58,74);1H/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+;/t33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,47+,48-,49+,50+,51+,52-,53-,55-,56+,57?;/m0./s1
• InChIKey: FRXBZOGDQPOVMZ-YZXGBIKHSA-N
• XLogP: -1.84
• TPSA: 390.81 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.83
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride?

The IUPAC name of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride (CID 45258042) is (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride.

What is the SMILES notation for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride?

The canonical SMILES for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride is C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NCC3(O)OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCN(C)C.Cl.

What is the InChIKey of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride?

The InChIKey is FRXBZOGDQPOVMZ-YZXGBIKHSA-N. The full InChI is InChI=1S/C57H93N3O21.ClH/c1-33-19-17-15-13-11-9-7-8-10-12-14-16-18-20-40(80-55-52(72)48(50(70)36(4)79-55)59-32-57(76)53(73)51(71)44(67)31-77-57)28-45-47(54(74)58-23-24-60(5)6)43(66)30-56(75,81-45)29-42(65)41(64)22-21-37(61)25-38(62)26-39(63)27-46(68)78-35(3)34(2)49(33)69;/h7-20,33-45,47-53,55,59,61-67,69-73,75-76H,21-32H2,1-6H3,(H,58,74);1H/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+;/t33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,47+,48-,49+,50+,51+,52-,53-,55-,56+,57?;/m0./s1.

What are the key properties of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride?

(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride has a molecular weight of 1192.83 g/mol, XLogP of -1.84, 9 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide;hydrochloride is sourced from PubChem (CID 45258042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).