(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid

C53H86N2O18 — CID 71737112

About (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid

(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid (PubChem CID 71737112) has the molecular formula C53H86N2O18 and a molecular weight of 1039.27 g/mol. Its IUPAC name is (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
• PubChem CID: 71737112
• Molecular Formula: C53H86N2O18
• Molecular Weight: 1039.27 g/mol
• Exact Mass: 1038.59
• IUPAC Name: (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
• SMILES: CNCC(C)(C)C(=O)N[C@@H]1[C@H](O)[C@@H](O[C@H]2/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C53H86N2O18/c1-31-20-18-16-14-12-10-8-9-11-13-15-17-19-21-38(72-50-48(65)45(47(64)34(4)71-50)55-51(68)52(5,6)30-54-7)27-42-44(49(66)67)41(61)29-53(69,73-42)28-40(60)39(59)23-22-35(56)24-36(57)25-37(58)26-43(62)70-33(3)32(2)46(31)63/h8-9,11,13-21,31-42,44-48,50,54,56-61,63-65,69H,10,12,22-30H2,1-7H3,(H,55,68)(H,66,67)/b9-8+,13-11+,16-14+,17-15+,20-18+,21-19+/t31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,44+,45-,46+,47+,48-,50+,53+/m0/s1
• InChIKey: ISHVYBIWKMJYNK-FYWSDKGUSA-N
• XLogP: 1.34
• TPSA: 334.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.27
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid (CID 71737112) is (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid.

What is the SMILES notation for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid?

The canonical SMILES for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid is CNCC(C)(C)C(=O)N[C@@H]1[C@H](O)[C@@H](O[C@H]2/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)O[C@H](C)[C@H]1O.

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

The InChIKey is ISHVYBIWKMJYNK-FYWSDKGUSA-N. The full InChI is InChI=1S/C53H86N2O18/c1-31-20-18-16-14-12-10-8-9-11-13-15-17-19-21-38(72-50-48(65)45(47(64)34(4)71-50)55-51(68)52(5,6)30-54-7)27-42-44(49(66)67)41(61)29-53(69,73-42)28-40(60)39(59)23-22-35(56)24-36(57)25-37(58)26-43(62)70-33(3)32(2)46(31)63/h8-9,11,13-21,31-42,44-48,50,54,56-61,63-65,69H,10,12,22-30H2,1-7H3,(H,55,68)(H,66,67)/b9-8+,13-11+,16-14+,17-15+,20-18+,21-19+/t31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,44+,45-,46+,47+,48-,50+,53+/m0/s1.

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

(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid has a molecular weight of 1039.27 g/mol, XLogP of 1.34, 7 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6R)-4-[[2,2-dimethyl-3-(methylamino)propanoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid is sourced from PubChem (CID 71737112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).