(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

C55H90N4O17 — CID 45257261

About (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (PubChem CID 45257261) has the molecular formula C55H90N4O17 and a molecular weight of 1079.34 g/mol. Its IUPAC name is (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

Molecular Properties

• Compound Name: (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• PubChem CID: 45257261
• Molecular Formula: C55H90N4O17
• Molecular Weight: 1079.34 g/mol
• Exact Mass: 1078.63
• IUPAC Name: (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-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=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCN(C)C
• InChI: InChI=1S/C55H90N4O17/c1-34-21-19-17-15-13-11-9-10-12-14-16-18-20-22-41(75-54-52(70)49(51(69)37(4)74-54)57-46(66)33-59(7)8)30-45-48(53(71)56-25-26-58(5)6)44(65)32-55(72,76-45)31-43(64)42(63)24-23-38(60)27-39(61)28-40(62)29-47(67)73-36(3)35(2)50(34)68/h9-22,34-45,48-52,54,60-65,68-70,72H,23-33H2,1-8H3,(H,56,71)(H,57,66)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44-,45-,48+,49-,50+,51+,52-,54-,55+/m0/s1
• InChIKey: ROZSNJWZVKTEFN-SRBWKCIHSA-N
• XLogP: 0.02
• TPSA: 320.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.34
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The IUPAC name of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (CID 45257261) is (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-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 (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The canonical SMILES for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-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=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)CN(C)C)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCN(C)C.

What is the InChIKey of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The InChIKey is ROZSNJWZVKTEFN-SRBWKCIHSA-N. The full InChI is InChI=1S/C55H90N4O17/c1-34-21-19-17-15-13-11-9-10-12-14-16-18-20-22-41(75-54-52(70)49(51(69)37(4)74-54)57-46(66)33-59(7)8)30-45-48(53(71)56-25-26-58(5)6)44(65)32-55(72,76-45)31-43(64)42(63)24-23-38(60)27-39(61)28-40(62)29-47(67)73-36(3)35(2)50(34)68/h9-22,34-45,48-52,54,60-65,68-70,72H,23-33H2,1-8H3,(H,56,71)(H,57,66)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44-,45-,48+,49-,50+,51+,52-,54-,55+/m0/s1.

What are the key properties of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide has a molecular weight of 1079.34 g/mol, XLogP of 0.02, 9 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is sourced from PubChem (CID 45257261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).