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

C53H84N2O17 — CID 167283465

IUPAC(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
SMILESCCCNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)[C@H](NC(=O)CC)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/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)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2
InChIInChI=1S/C53H84N2O17/c1-7-25-54-51(67)46-42(61)31-53(68)30-38(58)27-41(60)40(59)24-23-36(56)26-37(57)28-45(63)69-34(5)33(4)48(64)32(3)21-19-17-15-13-11-9-10-12-14-16-18-20-22-39(29-43(46)72-53)71-52-50(66)47(55-44(62)8-2)49(65)35(6)70-52/h9-22,32-43,46-50,52,56-61,64-66,68H,7-8,23-31H2,1-6H3,(H,54,67)(H,55,62)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t32-,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,46+,47-,48+,49+,50-,52+,53+/m0/s1
InChIKeyBMSPDFKINOBIIR-IAOKQPQNSA-N
MW1021.25 g/mol
LogP1.72
Rot. Bonds7

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (PubChem CID 167283465) has the molecular formula C53H84N2O17 and a molecular weight of 1021.25 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
PubChem CID167283465
Molecular FormulaC53H84N2O17
Molecular Weight1021.25 g/mol
Exact Mass1020.58
IUPAC Name(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
SMILESCCCNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)[C@H](NC(=O)CC)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/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)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2
InChIInChI=1S/C53H84N2O17/c1-7-25-54-51(67)46-42(61)31-53(68)30-38(58)27-41(60)40(59)24-23-36(56)26-37(57)28-45(63)69-34(5)33(4)48(64)32(3)21-19-17-15-13-11-9-10-12-14-16-18-20-22-39(29-43(46)72-53)71-52-50(66)47(55-44(62)8-2)49(65)35(6)70-52/h9-22,32-43,46-50,52,56-61,64-66,68H,7-8,23-31H2,1-6H3,(H,54,67)(H,55,62)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t32-,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,46+,47-,48+,49+,50-,52+,53+/m0/s1
InChIKeyBMSPDFKINOBIIR-IAOKQPQNSA-N
XLogP1.72
TPSA314.49 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.25
LogP ≤ 51.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Analyze (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (CID 167283465) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is CCCNC(=O)[C@H]1[C@@H]2C[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)[C@H](NC(=O)CC)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/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)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@@H]1O)O2.
What is the InChIKey of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?
The InChIKey is BMSPDFKINOBIIR-IAOKQPQNSA-N. The full InChI is InChI=1S/C53H84N2O17/c1-7-25-54-51(67)46-42(61)31-53(68)30-38(58)27-41(60)40(59)24-23-36(56)26-37(57)28-45(63)69-34(5)33(4)48(64)32(3)21-19-17-15-13-11-9-10-12-14-16-18-20-22-39(29-43(46)72-53)71-52-50(66)47(55-44(62)8-2)49(65)35(6)70-52/h9-22,32-43,46-50,52,56-61,64-66,68H,7-8,23-31H2,1-6H3,(H,54,67)(H,55,62)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t32-,33-,34-,35-,36+,37+,38-,39-,40+,41+,42-,43-,46+,47-,48+,49+,50-,52+,53+/m0/s1.
What are the key properties of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-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,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide has a molecular weight of 1021.25 g/mol, XLogP of 1.72, 7 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-6-methyl-4-(propanoylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-N-propyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is sourced from PubChem (CID 167283465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).