(1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(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-piperidin-1-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

C60H97N3O21 — CID 59042524

About (1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(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-piperidin-1-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-[(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-piperidin-1-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (PubChem CID 59042524) has the molecular formula C60H97N3O21 and a molecular weight of 1196.44 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-[(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-piperidin-1-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-[(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-piperidin-1-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• PubChem CID: 59042524
• Molecular Formula: C60H97N3O21
• Molecular Weight: 1196.44 g/mol
• Exact Mass: 1195.66
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(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-piperidin-1-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)NCCN3CCCCC3)C(C[C@@H](OC3O[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/C60H97N3O21/c1-36-20-16-13-11-9-7-5-6-8-10-12-14-17-21-43(83-58-55(75)51(53(73)39(4)82-58)62-35-60(79)56(76)54(74)47(70)34-80-60)31-48-50(57(77)61-24-27-63-25-18-15-19-26-63)46(69)33-59(78,84-48)32-42(66)29-45(68)44(67)23-22-40(64)28-41(65)30-49(71)81-38(3)37(2)52(36)72/h5-14,16-17,20-21,36-48,50-56,58,62,64-70,72-76,78-79H,15,18-19,22-35H2,1-4H3,(H,61,77)/b6-5+,9-7+,10-8+,13-11+,14-12+,20-16+,21-17+/t36-,37?,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,48?,50?,51-,52+,53+,54-,55-,56-,58?,59+,60+/m0/s1
• InChIKey: WGNNURXCPYUKHO-UQFQXNOHSA-N
• XLogP: -1.34
• TPSA: 390.81 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.44
LogP ≤ 5	-1.34
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-[(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-piperidin-1-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-[(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-piperidin-1-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (CID 59042524) is (1R,3S,5R,6R,9R,11R,15S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(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-piperidin-1-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-[(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-piperidin-1-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-[(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-piperidin-1-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)NCCN3CCCCC3)C(C[C@@H](OC3O[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-[(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-piperidin-1-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The InChIKey is WGNNURXCPYUKHO-UQFQXNOHSA-N. The full InChI is InChI=1S/C60H97N3O21/c1-36-20-16-13-11-9-7-5-6-8-10-12-14-17-21-43(83-58-55(75)51(53(73)39(4)82-58)62-35-60(79)56(76)54(74)47(70)34-80-60)31-48-50(57(77)61-24-27-63-25-18-15-19-26-63)46(69)33-59(78,84-48)32-42(66)29-45(68)44(67)23-22-40(64)28-41(65)30-49(71)81-38(3)37(2)52(36)72/h5-14,16-17,20-21,36-48,50-56,58,62,64-70,72-76,78-79H,15,18-19,22-35H2,1-4H3,(H,61,77)/b6-5+,9-7+,10-8+,13-11+,14-12+,20-16+,21-17+/t36-,37?,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,48?,50?,51-,52+,53+,54-,55-,56-,58?,59+,60+/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-[(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-piperidin-1-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-[(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-piperidin-1-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide has a molecular weight of 1196.44 g/mol, XLogP of -1.34, 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-[(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-piperidin-1-ylethyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is sourced from PubChem (CID 59042524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).