(1R,3S,5R,6S,9R,11R,15S,17R,18S,19Z,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-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

C59H95N3O22 — CID 135777487

About (1R,3S,5R,6S,9R,11R,15S,17R,18S,19Z,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-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,6S,9R,11R,15S,17R,18S,19Z,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-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 135777487) has the molecular formula C59H95N3O22 and a molecular weight of 1198.41 g/mol. Its IUPAC name is (1R,3S,5R,6S,9R,11R,15S,17R,18S,19Z,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-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,6S,9R,11R,15S,17R,18S,19Z,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-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: 135777487
• Molecular Formula: C59H95N3O22
• Molecular Weight: 1198.41 g/mol
• Exact Mass: 1197.64
• IUPAC Name: (1R,3S,5R,6S,9R,11R,15S,17R,18S,19Z,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-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](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/C59H95N3O22/c1-35-17-15-13-11-9-7-5-6-8-10-12-14-16-18-42(83-57-54(75)50(52(73)38(4)82-57)60-34-59(79)55(76)53(74)46(70)33-80-59)30-47-49(56(77)62-23-21-61(22-24-62)25-26-63)45(69)32-58(78,84-47)31-41(66)28-44(68)43(67)20-19-39(64)27-40(65)29-48(71)81-37(3)36(2)51(35)72/h5-18,35-47,49-55,57,60,63-70,72-76,78-79H,19-34H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t35-,36?,37-,38+,39+,40+,41-,42-,43-,44+,45-,46+,47?,49?,50-,51+,52+,53-,54-,55-,57-,58+,59+/m0/s1
• InChIKey: BYSMMKODLDTKEG-YCWIVILLSA-N
• XLogP: -2.80
• TPSA: 402.25 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.41
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6S,9R,11R,15S,17R,18S,19Z,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-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,6S,9R,11R,15S,17R,18S,19Z,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-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 135777487) is (1R,3S,5R,6S,9R,11R,15S,17R,18S,19Z,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-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,6S,9R,11R,15S,17R,18S,19Z,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-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,6S,9R,11R,15S,17R,18S,19Z,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-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](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,6S,9R,11R,15S,17R,18S,19Z,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-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 BYSMMKODLDTKEG-YCWIVILLSA-N. The full InChI is InChI=1S/C59H95N3O22/c1-35-17-15-13-11-9-7-5-6-8-10-12-14-16-18-42(83-57-54(75)50(52(73)38(4)82-57)60-34-59(79)55(76)53(74)46(70)33-80-59)30-47-49(56(77)62-23-21-61(22-24-62)25-26-63)45(69)32-58(78,84-47)31-41(66)28-44(68)43(67)20-19-39(64)27-40(65)29-48(71)81-37(3)36(2)51(35)72/h5-18,35-47,49-55,57,60,63-70,72-76,78-79H,19-34H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t35-,36?,37-,38+,39+,40+,41-,42-,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,6S,9R,11R,15S,17R,18S,19Z,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-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,6S,9R,11R,15S,17R,18S,19Z,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-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 1198.41 g/mol, XLogP of -2.80, 8 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,6S,9R,11R,15S,17R,18S,19Z,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-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 135777487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).