(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one

C57H90N2O22 — CID 91120532

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one (PubChem CID 91120532) has the molecular formula C57H90N2O22 and a molecular weight of 1155.34 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one.

Molecular Properties

• Compound Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one
• PubChem CID: 91120532
• Molecular Formula: C57H90N2O22
• Molecular Weight: 1155.34 g/mol
• Exact Mass: 1154.60
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one
• SMILES: C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](OC2O[C@H](C)[C@@H](O)[C@H](NC[C@@]3(O)OC[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)CC2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)C2C(=O)N1CCOCC1
• InChI: InChI=1S/C57H90N2O22/c1-33-17-15-13-11-9-7-5-6-8-10-12-14-16-18-40(80-55-52(71)48(50(69)36(4)79-55)58-32-57(75)53(72)51(70)44(66)31-77-57)28-45-47(54(73)59-21-23-76-24-22-59)43(65)30-56(74,81-45)29-39(62)26-42(64)41(63)20-19-37(60)25-38(61)27-46(67)78-35(3)34(2)49(33)68/h5-18,33-45,47-53,55,58,60-66,68-72,74-75H,19-32H2,1-4H3/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: ZTQNKIQFKZMFDH-YTJWKCMASA-N
• XLogP: -2.08
• TPSA: 388.01 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.34
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?

The IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one (CID 91120532) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one.

What is the SMILES notation for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?

The canonical SMILES for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one is C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](OC2O[C@H](C)[C@@H](O)[C@H](NC[C@@]3(O)OC[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)CC2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)C2C(=O)N1CCOCC1.

What is the InChIKey of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?

The InChIKey is ZTQNKIQFKZMFDH-YTJWKCMASA-N. The full InChI is InChI=1S/C57H90N2O22/c1-33-17-15-13-11-9-7-5-6-8-10-12-14-16-18-40(80-55-52(71)48(50(69)36(4)79-55)58-32-57(75)53(72)51(70)44(66)31-77-57)28-45-47(54(73)59-21-23-76-24-22-59)43(65)30-56(74,81-45)29-39(62)26-42(64)41(63)20-19-37(60)25-38(61)27-46(67)78-35(3)34(2)49(33)68/h5-18,33-45,47-53,55,58,60-66,68-72,74-75H,19-32H2,1-4H3/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 (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one has a molecular weight of 1155.34 g/mol, XLogP of -2.08, 6 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,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-36-(morpholine-4-carbonyl)-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one is sourced from PubChem (CID 91120532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).