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

C54H88N2O20 — CID 178014813

IUPAC(1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide
SMILESC[C@H]1[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@]2(O)C[C@H](O)[C@@H](C(=O)NO)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/C(C)(C)[C@H]1OC1C[C@@H](O)[C@@H](O)[C@H](C)O1)O2
InChIInChI=1S/C54H88N2O20/c1-30-31(2)71-43(64)25-36(59)24-35(58)23-34(57)20-21-38(60)40(62)28-54(69)29-41(63)45(51(68)56-70)42(76-54)26-37(74-52-49(67)46(55)48(66)33(4)73-52)19-17-15-13-11-9-7-8-10-12-14-16-18-22-53(5,6)50(30)75-44-27-39(61)47(65)32(3)72-44/h7-9,11,13-19,22,30-42,44-50,52,57-63,65-67,69-70H,10,12,20-21,23-29,55H2,1-6H3,(H,56,68)/b8-7+,11-9+,15-13+,16-14+,19-17+,22-18+/t30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50-,52-,54+/m0/s1
InChIKeyWZPIFFNLGLPFBV-GJZFSEHBSA-N
MW1085.29 g/mol
LogP0.63
Rot. Bonds5

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

(1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide (PubChem CID 178014813) has the molecular formula C54H88N2O20 and a molecular weight of 1085.29 g/mol. Its IUPAC name is (1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide
PubChem CID178014813
Molecular FormulaC54H88N2O20
Molecular Weight1085.29 g/mol
Exact Mass1084.59
IUPAC Name(1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide
SMILESC[C@H]1[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@]2(O)C[C@H](O)[C@@H](C(=O)NO)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/C(C)(C)[C@H]1OC1C[C@@H](O)[C@@H](O)[C@H](C)O1)O2
InChIInChI=1S/C54H88N2O20/c1-30-31(2)71-43(64)25-36(59)24-35(58)23-34(57)20-21-38(60)40(62)28-54(69)29-41(63)45(51(68)56-70)42(76-54)26-37(74-52-49(67)46(55)48(66)33(4)73-52)19-17-15-13-11-9-7-8-10-12-14-16-18-22-53(5,6)50(30)75-44-27-39(61)47(65)32(3)72-44/h7-9,11,13-19,22,30-42,44-50,52,57-63,65-67,69-70H,10,12,20-21,23-29,55H2,1-6H3,(H,56,68)/b8-7+,11-9+,15-13+,16-14+,19-17+,22-18+/t30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50-,52-,54+/m0/s1
InChIKeyWZPIFFNLGLPFBV-GJZFSEHBSA-N
XLogP0.63
TPSA370.33 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.29
LogP ≤ 50.63
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide?
The IUPAC name of (1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide (CID 178014813) is (1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide.
What is the SMILES notation for (1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide?
The canonical SMILES for (1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide is C[C@H]1[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@]2(O)C[C@H](O)[C@@H](C(=O)NO)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/C(C)(C)[C@H]1OC1C[C@@H](O)[C@@H](O)[C@H](C)O1)O2.
What is the InChIKey of (1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide?
The InChIKey is WZPIFFNLGLPFBV-GJZFSEHBSA-N. The full InChI is InChI=1S/C54H88N2O20/c1-30-31(2)71-43(64)25-36(59)24-35(58)23-34(57)20-21-38(60)40(62)28-54(69)29-41(63)45(51(68)56-70)42(76-54)26-37(74-52-49(67)46(55)48(66)33(4)73-52)19-17-15-13-11-9-7-8-10-12-14-16-18-22-53(5,6)50(30)75-44-27-39(61)47(65)32(3)72-44/h7-9,11,13-19,22,30-42,44-50,52,57-63,65-67,69-70H,10,12,20-21,23-29,55H2,1-6H3,(H,56,68)/b8-7+,11-9+,15-13+,16-14+,19-17+,22-18+/t30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50-,52-,54+/m0/s1.
What are the key properties of (1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide?
(1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide has a molecular weight of 1085.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7R,9R,11R,15S,16S,17S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-N,1,3,4,7,9,11,37-octahydroxy-15,16,18,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide is sourced from PubChem (CID 178014813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).