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

C59H90N2O21S — CID 10235615

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

(1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-(2-thiophen-2-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (PubChem CID 10235615) has the molecular formula C59H90N2O21S and a molecular weight of 1195.43 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-(2-thiophen-2-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-(2-thiophen-2-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• PubChem CID: 10235615
• Molecular Formula: C59H90N2O21S
• Molecular Weight: 1195.43 g/mol
• Exact Mass: 1194.58
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-(2-thiophen-2-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• SMILES: CC1[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)C(C(=O)NCCc3cccs3)C(C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](NC[C@@]4(O)OC[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@H]1O)O2
• InChI: InChI=1S/C59H90N2O21S/c1-34-18-15-13-11-9-7-5-6-8-10-12-14-16-19-41(81-57-54(73)50(52(71)37(4)80-57)61-33-59(77)55(74)53(72)46(68)32-78-59)29-47-49(56(75)60-24-23-42-20-17-25-83-42)45(67)31-58(76,82-47)30-40(64)27-44(66)43(65)22-21-38(62)26-39(63)28-48(69)79-36(3)35(2)51(34)70/h5-20,25,34-41,43-47,49-55,57,61-68,70-74,76-77H,21-24,26-33H2,1-4H3,(H,60,75)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,19-16+/t34-,35?,36-,37+,38+,39+,40-,41-,43+,44+,45-,46+,47?,49?,50-,51+,52+,53-,54-,55-,57-,58+,59+/m0/s1
• InChIKey: OBWRBTBFYSGQAC-NFTVZNRFSA-N
• XLogP: -0.52
• TPSA: 387.57 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.43
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of (1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-(2-thiophen-2-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (CID 10235615) is (1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-(2-thiophen-2-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

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

The canonical SMILES for (1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-(2-thiophen-2-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is CC1[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)C(C(=O)NCCc3cccs3)C(C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](NC[C@@]4(O)OC[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@H]1O)O2.

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

The InChIKey is OBWRBTBFYSGQAC-NFTVZNRFSA-N. The full InChI is InChI=1S/C59H90N2O21S/c1-34-18-15-13-11-9-7-5-6-8-10-12-14-16-19-41(81-57-54(73)50(52(71)37(4)80-57)61-33-59(77)55(74)53(72)46(68)32-78-59)29-47-49(56(75)60-24-23-42-20-17-25-83-42)45(67)31-58(76,82-47)30-40(64)27-44(66)43(65)22-21-38(62)26-39(63)28-48(69)79-36(3)35(2)51(34)70/h5-20,25,34-41,43-47,49-55,57,61-68,70-74,76-77H,21-24,26-33H2,1-4H3,(H,60,75)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,19-16+/t34-,35?,36-,37+,38+,39+,40-,41-,43+,44+,45-,46+,47?,49?,50-,51+,52+,53-,54-,55-,57-,58+,59+/m0/s1.

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

(1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-(2-thiophen-2-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide has a molecular weight of 1195.43 g/mol, XLogP of -0.52, 9 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-(2-thiophen-2-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is sourced from PubChem (CID 10235615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).