(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-N-(4-methylpiperazin-1-yl)-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

C58H94N4O21 — CID 91071283

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-N-(4-methylpiperazin-1-yl)-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

(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-N-(4-methylpiperazin-1-yl)-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (PubChem CID 91071283) has the molecular formula C58H94N4O21 and a molecular weight of 1183.40 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-N-(4-methylpiperazin-1-yl)-13-oxo-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,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-N-(4-methylpiperazin-1-yl)-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• PubChem CID: 91071283
• Molecular Formula: C58H94N4O21
• Molecular Weight: 1183.40 g/mol
• Exact Mass: 1182.64
• 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-N-(4-methylpiperazin-1-yl)-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• 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)NN1CCN(C)CC1
• InChI: InChI=1S/C58H94N4O21/c1-34-18-16-14-12-10-8-6-7-9-11-13-15-17-19-41(82-56-53(74)49(51(72)37(4)81-56)59-33-58(78)54(75)52(73)45(69)32-79-58)29-46-48(55(76)60-62-24-22-61(5)23-25-62)44(68)31-57(77,83-46)30-40(65)27-43(67)42(66)21-20-38(63)26-39(64)28-47(70)80-36(3)35(2)50(34)71/h6-19,34-46,48-54,56,59,63-69,71-75,77-78H,20-33H2,1-5H3,(H,60,76)/t34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45+,46?,48?,49-,50+,51+,52-,53-,54-,56?,57+,58+/m0/s1
• InChIKey: UWTGXHLENJIGOL-FGKWRCHGSA-N
• XLogP: -2.66
• TPSA: 394.05 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.40
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

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-N-(4-methylpiperazin-1-yl)-13-oxo-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,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-N-(4-methylpiperazin-1-yl)-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (CID 91071283) 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-N-(4-methylpiperazin-1-yl)-13-oxo-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,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-N-(4-methylpiperazin-1-yl)-13-oxo-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,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-N-(4-methylpiperazin-1-yl)-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide 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)NN1CCN(C)CC1.

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-N-(4-methylpiperazin-1-yl)-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The InChIKey is UWTGXHLENJIGOL-FGKWRCHGSA-N. The full InChI is InChI=1S/C58H94N4O21/c1-34-18-16-14-12-10-8-6-7-9-11-13-15-17-19-41(82-56-53(74)49(51(72)37(4)81-56)59-33-58(78)54(75)52(73)45(69)32-79-58)29-46-48(55(76)60-62-24-22-61(5)23-25-62)44(68)31-57(77,83-46)30-40(65)27-43(67)42(66)21-20-38(63)26-39(64)28-47(70)80-36(3)35(2)50(34)71/h6-19,34-46,48-54,56,59,63-69,71-75,77-78H,20-33H2,1-5H3,(H,60,76)/t34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45+,46?,48?,49-,50+,51+,52-,53-,54-,56?,57+,58+/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-N-(4-methylpiperazin-1-yl)-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

(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-N-(4-methylpiperazin-1-yl)-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide has a molecular weight of 1183.40 g/mol, XLogP of -2.66, 7 rotatable bonds, 16 hydrogen bond donors, and 24 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-N-(4-methylpiperazin-1-yl)-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is sourced from PubChem (CID 91071283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).