2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate

C165H251N9O65 — CID 158530612

IUPAC2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate
SMILESC=CCOC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(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@]3(O)C[C@H](OC(=O)OCC=C)[C@@H](NC(=O)NOCC(=O)OC)[C@H](C2)O3)O[C@H](C)[C@H]1O.C=CCOC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/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@]3(O)C[C@H](OC(=O)OCC=C)[C@@H](N=C=O)[C@H](C2)O3)O[C@H](C)[C@H]1O.CC1/C=C\C=C\C=C\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[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2NC(=O)NOCC(=O)O.COC(=O)CON
InChIInChI=1S/C58H87N3O23.C55H80N2O20.C49H77N3O19.C3H7NO3/c1-8-26-77-56(73)60-50-52(70)38(6)81-54(53(50)71)82-42-23-21-19-17-15-13-11-10-12-14-16-18-20-22-35(3)51(69)36(4)37(5)80-47(67)30-40(63)28-39(62)24-25-43(65)44(66)29-41(64)32-58(75)33-46(83-57(74)78-27-9-2)49(45(31-42)84-58)59-55(72)61-79-34-48(68)76-7;1-7-25-71-53(68)57-48-50(66)37(6)74-52(51(48)67)75-41-22-20-18-16-14-12-10-9-11-13-15-17-19-21-34(3)49(65)35(4)36(5)73-46(64)29-39(60)27-38(59)23-24-42(62)43(63)28-40(61)31-55(70)32-45(76-54(69)72-26-8-2)47(56-33-58)44(30-41)77-55;1-28-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(70-47-46(64)42(50)45(63)31(4)69-47)24-39-43(51-48(65)52-67-27-40(59)60)38(58)26-49(66,71-39)25-34(55)22-37(57)36(56)20-19-32(53)21-33(54)23-41(61)68-30(3)29(2)44(28)62;1-6-3(5)2-7-4/h8-23,35-46,49-54,62-66,69-71,75H,1-2,24-34H2,3-7H3,(H,60,73)(H2,59,61,72);7-22,34-45,47-52,59-63,65-67,70H,1-2,23-32H2,3-6H3,(H,57,68);5-18,28-39,42-47,53-58,62-64,66H,19-27,50H2,1-4H3,(H,59,60)(H2,51,52,65);2,4H2,1H3/b11-10+,14-12+,15-13+,18-16+,19-17+,22-20+,23-21+;10-9+,13-11+,14-12+,17-15+,18-16+,21-19-,22-20+;6-5+,9-7+,10-8+,13-11+,14-12+,17-15-,18-16+;/t35?,36-,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,49-,50-,51+,52+,53-,54-,58+;34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,47-,48-,49+,50+,51-,52-,55+;28?,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,42-,43+,44+,45+,46-,47-,49+;/m000./s1
InChIKeyHNHVVNLUGWBAMI-JFCJJUKXSA-N
MW3400.82 g/mol
LogP3.84
Rot. Bonds29

About 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate

2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate (PubChem CID 158530612) has the molecular formula C165H251N9O65 and a molecular weight of 3400.82 g/mol. Its IUPAC name is 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate.

Molecular Properties

Compound Name2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate
PubChem CID158530612
Molecular FormulaC165H251N9O65
Molecular Weight3400.82 g/mol
Exact Mass3398.66
IUPAC Name2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate
SMILESC=CCOC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(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@]3(O)C[C@H](OC(=O)OCC=C)[C@@H](NC(=O)NOCC(=O)OC)[C@H](C2)O3)O[C@H](C)[C@H]1O.C=CCOC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/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@]3(O)C[C@H](OC(=O)OCC=C)[C@@H](N=C=O)[C@H](C2)O3)O[C@H](C)[C@H]1O.CC1/C=C\C=C\C=C\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[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2NC(=O)NOCC(=O)O.COC(=O)CON
InChIInChI=1S/C58H87N3O23.C55H80N2O20.C49H77N3O19.C3H7NO3/c1-8-26-77-56(73)60-50-52(70)38(6)81-54(53(50)71)82-42-23-21-19-17-15-13-11-10-12-14-16-18-20-22-35(3)51(69)36(4)37(5)80-47(67)30-40(63)28-39(62)24-25-43(65)44(66)29-41(64)32-58(75)33-46(83-57(74)78-27-9-2)49(45(31-42)84-58)59-55(72)61-79-34-48(68)76-7;1-7-25-71-53(68)57-48-50(66)37(6)74-52(51(48)67)75-41-22-20-18-16-14-12-10-9-11-13-15-17-19-21-34(3)49(65)35(4)36(5)73-46(64)29-39(60)27-38(59)23-24-42(62)43(63)28-40(61)31-55(70)32-45(76-54(69)72-26-8-2)47(56-33-58)44(30-41)77-55;1-28-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(70-47-46(64)42(50)45(63)31(4)69-47)24-39-43(51-48(65)52-67-27-40(59)60)38(58)26-49(66,71-39)25-34(55)22-37(57)36(56)20-19-32(53)21-33(54)23-41(61)68-30(3)29(2)44(28)62;1-6-3(5)2-7-4/h8-23,35-46,49-54,62-66,69-71,75H,1-2,24-34H2,3-7H3,(H,60,73)(H2,59,61,72);7-22,34-45,47-52,59-63,65-67,70H,1-2,23-32H2,3-6H3,(H,57,68);5-18,28-39,42-47,53-58,62-64,66H,19-27,50H2,1-4H3,(H,59,60)(H2,51,52,65);2,4H2,1H3/b11-10+,14-12+,15-13+,18-16+,19-17+,22-20+,23-21+;10-9+,13-11+,14-12+,17-15+,18-16+,21-19-,22-20+;6-5+,9-7+,10-8+,13-11+,14-12+,17-15-,18-16+;/t35?,36-,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,49-,50-,51+,52+,53-,54-,58+;34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,47-,48-,49+,50+,51-,52-,55+;28?,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,42-,43+,44+,45+,46-,47-,49+;/m000./s1
InChIKeyHNHVVNLUGWBAMI-JFCJJUKXSA-N
XLogP3.84
TPSA1157.45 Ų
H-Bond Donors37
H-Bond Acceptors67
Rotatable Bonds29
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003400.82
LogP ≤ 53.84
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1067

Analyze 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate?
The IUPAC name of 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate (CID 158530612) is 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate.
What is the SMILES notation for 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate?
The canonical SMILES for 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate is C=CCOC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(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@]3(O)C[C@H](OC(=O)OCC=C)[C@@H](NC(=O)NOCC(=O)OC)[C@H](C2)O3)O[C@H](C)[C@H]1O.C=CCOC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/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@]3(O)C[C@H](OC(=O)OCC=C)[C@@H](N=C=O)[C@H](C2)O3)O[C@H](C)[C@H]1O.CC1/C=C\C=C\C=C\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[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2NC(=O)NOCC(=O)O.COC(=O)CON.
What is the InChIKey of 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate?
The InChIKey is HNHVVNLUGWBAMI-JFCJJUKXSA-N. The full InChI is InChI=1S/C58H87N3O23.C55H80N2O20.C49H77N3O19.C3H7NO3/c1-8-26-77-56(73)60-50-52(70)38(6)81-54(53(50)71)82-42-23-21-19-17-15-13-11-10-12-14-16-18-20-22-35(3)51(69)36(4)37(5)80-47(67)30-40(63)28-39(62)24-25-43(65)44(66)29-41(64)32-58(75)33-46(83-57(74)78-27-9-2)49(45(31-42)84-58)59-55(72)61-79-34-48(68)76-7;1-7-25-71-53(68)57-48-50(66)37(6)74-52(51(48)67)75-41-22-20-18-16-14-12-10-9-11-13-15-17-19-21-34(3)49(65)35(4)36(5)73-46(64)29-39(60)27-38(59)23-24-42(62)43(63)28-40(61)31-55(70)32-45(76-54(69)72-26-8-2)47(56-33-58)44(30-41)77-55;1-28-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(70-47-46(64)42(50)45(63)31(4)69-47)24-39-43(51-48(65)52-67-27-40(59)60)38(58)26-49(66,71-39)25-34(55)22-37(57)36(56)20-19-32(53)21-33(54)23-41(61)68-30(3)29(2)44(28)62;1-6-3(5)2-7-4/h8-23,35-46,49-54,62-66,69-71,75H,1-2,24-34H2,3-7H3,(H,60,73)(H2,59,61,72);7-22,34-45,47-52,59-63,65-67,70H,1-2,23-32H2,3-6H3,(H,57,68);5-18,28-39,42-47,53-58,62-64,66H,19-27,50H2,1-4H3,(H,59,60)(H2,51,52,65);2,4H2,1H3/b11-10+,14-12+,15-13+,18-16+,19-17+,22-20+,23-21+;10-9+,13-11+,14-12+,17-15+,18-16+,21-19-,22-20+;6-5+,9-7+,10-8+,13-11+,14-12+,17-15-,18-16+;/t35?,36-,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,49-,50-,51+,52+,53-,54-,58+;34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,47-,48-,49+,50+,51-,52-,55+;28?,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,42-,43+,44+,45+,46-,47-,49+;/m000./s1.
What are the key properties of 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate?
2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate has a molecular weight of 3400.82 g/mol, XLogP of 3.84, 29 rotatable bonds, 37 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetic acid;[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-36-isocyanato-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-37-yl] prop-2-enyl carbonate;methyl 2-aminooxyacetate;methyl 2-[[(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36S,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-2-yl]oxy-1,3,5,6,9,11,17-heptahydroxy-15,16,18-trimethyl-13-oxo-37-prop-2-enoxycarbonyloxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaen-36-yl]carbamoylamino]oxyacetate is sourced from PubChem (CID 158530612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).