(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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one

C65H105N3O27 — CID 59042535

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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one

(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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one (PubChem CID 59042535) has the molecular formula C65H105N3O27 and a molecular weight of 1360.55 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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-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,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one
• PubChem CID: 59042535
• Molecular Formula: C65H105N3O27
• Molecular Weight: 1360.55 g/mol
• Exact Mass: 1359.69
• 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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one
• 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)N3CCN(CCO)CC3)C(C[C@@H](OC3O[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/C65H105N3O27/c1-36-17-15-13-11-9-7-5-6-8-10-12-14-16-18-43(92-62-56(82)52(54(80)39(4)91-62)66-35-65(88)60(85)59(47(77)34-89-65)94-63-58(84)57(83)55(81)49(33-70)93-63)30-48-51(61(86)68-23-21-67(22-24-68)25-26-69)46(76)32-64(87,95-48)31-42(73)28-45(75)44(74)20-19-40(71)27-41(72)29-50(78)90-38(3)37(2)53(36)79/h5-18,36-49,51-60,62-63,66,69-77,79-85,87-88H,19-35H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t36-,37?,38-,39+,40+,41+,42-,43-,44+,45+,46-,47+,48?,49+,51?,52-,53+,54+,55-,56-,57-,58+,59+,60-,62?,63?,64+,65+/m0/s1
• InChIKey: GWCCWMNBGBBNNE-BCNRHFIISA-N
• XLogP: -4.98
• TPSA: 481.40 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.55
LogP ≤ 5	-4.98
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-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,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one (CID 59042535) 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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-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,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-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,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one 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)N3CCN(CCO)CC3)C(C[C@@H](OC3O[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-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?

The InChIKey is GWCCWMNBGBBNNE-BCNRHFIISA-N. The full InChI is InChI=1S/C65H105N3O27/c1-36-17-15-13-11-9-7-5-6-8-10-12-14-16-18-43(92-62-56(82)52(54(80)39(4)91-62)66-35-65(88)60(85)59(47(77)34-89-65)94-63-58(84)57(83)55(81)49(33-70)93-63)30-48-51(61(86)68-23-21-67(22-24-68)25-26-69)46(76)32-64(87,95-48)31-42(73)28-45(75)44(74)20-19-40(71)27-41(72)29-50(78)90-38(3)37(2)53(36)79/h5-18,36-49,51-60,62-63,66,69-77,79-85,87-88H,19-35H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t36-,37?,38-,39+,40+,41+,42-,43-,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-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one?

(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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one has a molecular weight of 1360.55 g/mol, XLogP of -4.98, 11 rotatable bonds, 19 hydrogen bond donors, and 29 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,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5R,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-36-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-15,16,18-trimethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-13-one is sourced from PubChem (CID 59042535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).