(1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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

C67H103N5O19 — CID 11286404

About (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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

(1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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 11286404) has the molecular formula C67H103N5O19 and a molecular weight of 1282.58 g/mol. Its IUPAC name is (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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: (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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: 11286404
• Molecular Formula: C67H103N5O19
• Molecular Weight: 1282.58 g/mol
• Exact Mass: 1281.72
• IUPAC Name: (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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: CNc1ccc(C(=O)CC(O)CC[C@H](C)[C@H]2OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN(C)C)[C@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)C4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]2C)O3)cc1
• InChI: InChI=1S/C67H103N5O19/c1-42-21-19-17-15-13-11-9-10-12-14-16-18-20-22-54(89-66-63(85)61(62(84)44(3)88-66)70-58(82)41-72(7)8)38-57-60(65(86)69-29-30-71(5)6)56(81)40-67(87,91-57)39-53(79)35-51(77)33-49(75)31-48(74)32-50(76)34-52(78)37-59(83)90-64(42)43(2)23-28-47(73)36-55(80)45-24-26-46(68-4)27-25-45/h9-22,24-27,42-44,47-49,51-54,56-57,60-64,66,68,73-75,77-79,81,84-85,87H,23,28-41H2,1-8H3,(H,69,86)(H,70,82)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t42-,43-,44+,47?,48+,49-,51-,52+,53-,54-,56-,57-,60+,61-,62+,63?,64-,66-,67+/m0/s1
• InChIKey: UJGVOBAKMNJQEV-LGBDSHCHSA-N
• XLogP: 2.06
• TPSA: 367.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.58
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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 (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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 11286404) is (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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 (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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 (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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 CNc1ccc(C(=O)CC(O)CC[C@H](C)[C@H]2OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN(C)C)[C@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)C4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]2C)O3)cc1.

What is the InChIKey of (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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 UJGVOBAKMNJQEV-LGBDSHCHSA-N. The full InChI is InChI=1S/C67H103N5O19/c1-42-21-19-17-15-13-11-9-10-12-14-16-18-20-22-54(89-66-63(85)61(62(84)44(3)88-66)70-58(82)41-72(7)8)38-57-60(65(86)69-29-30-71(5)6)56(81)40-67(87,91-57)39-53(79)35-51(77)33-49(75)31-48(74)32-50(76)34-52(78)37-59(83)90-64(42)43(2)23-28-47(73)36-55(80)45-24-26-46(68-4)27-25-45/h9-22,24-27,42-44,47-49,51-54,56-57,60-64,66,68,73-75,77-79,81,84-85,87H,23,28-41H2,1-8H3,(H,69,86)(H,70,82)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t42-,43-,44+,47?,48+,49-,51-,52+,53-,54-,56-,57-,60+,61-,62+,63?,64-,66-,67+/m0/s1.

What are the key properties of (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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?

(1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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 1282.58 g/mol, XLogP of 2.06, 17 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S,7R,9R,13R,17R,18S,19E,21E,23Z,25Z,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-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 11286404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).