prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate

C51H77N3O17 — CID 126725731

IUPACprop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
SMILESC=CCOC(=O)[C@H]1C2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N=[N+]=[N-])[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@](OC)(C[C@@H]1O)O2
InChIInChI=1S/C51H77N3O17/c1-7-24-67-49(65)44-41(60)30-51(66-6)29-37(57)26-40(59)39(58)23-22-35(55)25-36(56)27-43(61)68-33(4)32(3)46(62)31(2)20-18-16-14-12-10-8-9-11-13-15-17-19-21-38(28-42(44)71-51)70-50-48(64)45(53-54-52)47(63)34(5)69-50/h7-21,31-42,44-48,50,55-60,62-64H,1,22-30H2,2-6H3/b9-8+,12-10+,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-,51+/m0/s1
InChIKeyKSJIMWIVXOXHOV-VOLSDWHXSA-N
MW1004.18 g/mol
LogP3.36
Rot. Bonds7

About prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate

prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate (PubChem CID 126725731) has the molecular formula C51H77N3O17 and a molecular weight of 1004.18 g/mol. Its IUPAC name is prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
PubChem CID126725731
Molecular FormulaC51H77N3O17
Molecular Weight1004.18 g/mol
Exact Mass1003.53
IUPAC Nameprop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
SMILESC=CCOC(=O)[C@H]1C2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N=[N+]=[N-])[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@](OC)(C[C@@H]1O)O2
InChIInChI=1S/C51H77N3O17/c1-7-24-67-49(65)44-41(60)30-51(66-6)29-37(57)26-40(59)39(58)23-22-35(55)25-36(56)27-43(61)68-33(4)32(3)46(62)31(2)20-18-16-14-12-10-8-9-11-13-15-17-19-21-38(28-42(44)71-51)70-50-48(64)45(53-54-52)47(63)34(5)69-50/h7-21,31-42,44-48,50,55-60,62-64H,1,22-30H2,2-6H3/b9-8+,12-10+,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-,51+/m0/s1
InChIKeyKSJIMWIVXOXHOV-VOLSDWHXSA-N
XLogP3.36
TPSA320.35 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.18
LogP ≤ 53.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate?
The IUPAC name of prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate (CID 126725731) is prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate.
What is the SMILES notation for prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate?
The canonical SMILES for prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate is C=CCOC(=O)[C@H]1C2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N=[N+]=[N-])[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@](OC)(C[C@@H]1O)O2.
What is the InChIKey of prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate?
The InChIKey is KSJIMWIVXOXHOV-VOLSDWHXSA-N. The full InChI is InChI=1S/C51H77N3O17/c1-7-24-67-49(65)44-41(60)30-51(66-6)29-37(57)26-40(59)39(58)23-22-35(55)25-36(56)27-43(61)68-33(4)32(3)46(62)31(2)20-18-16-14-12-10-8-9-11-13-15-17-19-21-38(28-42(44)71-51)70-50-48(64)45(53-54-52)47(63)34(5)69-50/h7-21,31-42,44-48,50,55-60,62-64H,1,22-30H2,2-6H3/b9-8+,12-10+,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-,51+/m0/s1.
What are the key properties of prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate?
prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate has a molecular weight of 1004.18 g/mol, XLogP of 3.36, 7 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-[(2R,3R,4S,5S,6R)-4-azido-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5,6,9,11,17,37-heptahydroxy-1-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate is sourced from PubChem (CID 126725731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).