(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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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

C65H100N2O26S — CID 10124842

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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 10124842) has the molecular formula C65H100N2O26S and a molecular weight of 1357.57 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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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: 10124842
• Molecular Formula: C65H100N2O26S
• Molecular Weight: 1357.57 g/mol
• Exact Mass: 1356.63
• 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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[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/C65H100N2O26S/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-19-42(90-62-56(80)52(54(78)38(4)89-62)67-34-65(86)60(83)59(47(75)33-87-65)92-63-58(82)57(81)55(79)49(32-68)91-63)29-48-51(61(84)66-24-23-43-20-17-25-94-43)46(74)31-64(85,93-48)30-41(71)27-45(73)44(72)22-21-39(69)26-40(70)28-50(76)88-37(3)36(2)53(35)77/h5-20,25,35-42,44-49,51-60,62-63,67-75,77-83,85-86H,21-24,26-34H2,1-4H3,(H,66,84)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,19-16+/t35-,36?,37-,38+,39+,40+,41-,42-,44+,45+,46-,47+,48?,49+,51?,52-,53+,54+,55+,56-,57-,58+,59+,60-,62-,63?,64+,65+/m0/s1
• InChIKey: JJXBTXWFSZORKC-IFXQECDUSA-N
• XLogP: -2.70
• TPSA: 466.72 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.57
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 10124842) 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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 JJXBTXWFSZORKC-IFXQECDUSA-N. The full InChI is InChI=1S/C65H100N2O26S/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-19-42(90-62-56(80)52(54(78)38(4)89-62)67-34-65(86)60(83)59(47(75)33-87-65)92-63-58(82)57(81)55(79)49(32-68)91-63)29-48-51(61(84)66-24-23-43-20-17-25-94-43)46(74)31-64(85,93-48)30-41(71)27-45(73)44(72)22-21-39(69)26-40(70)28-50(76)88-37(3)36(2)53(35)77/h5-20,25,35-42,44-49,51-60,62-63,67-75,77-83,85-86H,21-24,26-34H2,1-4H3,(H,66,84)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,19-16+/t35-,36?,37-,38+,39+,40+,41-,42-,44+,45+,46-,47+,48?,49+,51?,52-,53+,54+,55+,56-,57-,58+,59+,60-,62-,63?,64+,65+/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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 1357.57 g/mol, XLogP of -2.70, 12 rotatable bonds, 19 hydrogen bond donors, and 28 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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 10124842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).