(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,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-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide

C53H86N2O20 — CID 178014795

IUPAC(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,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-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide
SMILESC[C@@H]1[C@H](OC2C[C@@H](O)[C@@H](O)[C@H](C)O2)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[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)NO
InChIInChI=1S/C53H86N2O20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(73-52-49(66)46(54)48(65)33(5)72-52)25-42-45(51(67)55-69)41(62)28-53(68,75-42)27-40(61)38(59)21-20-34(56)22-35(57)23-36(58)24-43(63)70-31(3)30(2)50(29)74-44-26-39(60)47(64)32(4)71-44/h6-7,9,11-19,29-42,44-50,52,56-62,64-66,68-69H,8,10,20-28,54H2,1-5H3,(H,55,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1
InChIKeyBLBXDGOLJOWIAX-PLAPNZKPSA-N
MW1071.26 g/mol
LogP0.24
Rot. Bonds5

About (1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,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-trimethyl-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,17R,18S,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-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide (PubChem CID 178014795) has the molecular formula C53H86N2O20 and a molecular weight of 1071.26 g/mol. Its IUPAC name is (1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,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-trimethyl-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,17R,18S,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-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide
PubChem CID178014795
Molecular FormulaC53H86N2O20
Molecular Weight1071.26 g/mol
Exact Mass1070.58
IUPAC Name(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,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-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide
SMILESC[C@@H]1[C@H](OC2C[C@@H](O)[C@@H](O)[C@H](C)O2)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[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)NO
InChIInChI=1S/C53H86N2O20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(73-52-49(66)46(54)48(65)33(5)72-52)25-42-45(51(67)55-69)41(62)28-53(68,75-42)27-40(61)38(59)21-20-34(56)22-35(57)23-36(58)24-43(63)70-31(3)30(2)50(29)74-44-26-39(60)47(64)32(4)71-44/h6-7,9,11-19,29-42,44-50,52,56-62,64-66,68-69H,8,10,20-28,54H2,1-5H3,(H,55,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1
InChIKeyBLBXDGOLJOWIAX-PLAPNZKPSA-N
XLogP0.24
TPSA370.33 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.26
LogP ≤ 50.24
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,17R,18S,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-trimethyl-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,17R,18S,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-trimethyl-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,17R,18S,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-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide (CID 178014795) is (1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,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-trimethyl-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,17R,18S,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-trimethyl-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,17R,18S,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-trimethyl-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](OC2C[C@@H](O)[C@@H](O)[C@H](C)O2)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[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)NO.
What is the InChIKey of (1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,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-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide?
The InChIKey is BLBXDGOLJOWIAX-PLAPNZKPSA-N. The full InChI is InChI=1S/C53H86N2O20/c1-29-18-16-14-12-10-8-6-7-9-11-13-15-17-19-37(73-52-49(66)46(54)48(65)33(5)72-52)25-42-45(51(67)55-69)41(62)28-53(68,75-42)27-40(61)38(59)21-20-34(56)22-35(57)23-36(58)24-43(63)70-31(3)30(2)50(29)74-44-26-39(60)47(64)32(4)71-44/h6-7,9,11-19,29-42,44-50,52,56-62,64-66,68-69H,8,10,20-28,54H2,1-5H3,(H,55,67)/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+/t29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,44?,45+,46-,47-,48+,49-,50+,52-,53+/m0/s1.
What are the key properties of (1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,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-trimethyl-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,17R,18S,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-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide has a molecular weight of 1071.26 g/mol, XLogP of 0.24, 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,17R,18S,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-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxamide is sourced from PubChem (CID 178014795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).