(19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid

C150H229N3O55 — CID 158230743

IUPAC(19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid
SMILESC=CCOC(=O)NC1C(O)C(C)OC(OC2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)C(O)C(C)C(C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC3(OC)CC(O)C(C(=O)O)C(C2)O3)C1O.C=CCOC(=O)NC1C(O)C(C)OC(OC2/C=C/C=C/C=C/C=C/C=C/C=C/C=C\C(C)C(O)C(C)C(C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC3(O)CC(O)C(C(=O)O)C(C2)O3)C1O.CC1/C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O
InChIInChI=1S/C52H79NO19.C51H77NO19.C47H73NO17/c1-7-24-68-51(66)53-45-47(62)34(5)70-50(48(45)63)71-38-21-19-17-15-13-11-9-8-10-12-14-16-18-20-31(2)46(61)32(3)33(4)69-43(60)27-36(55)25-35(54)22-23-39(57)40(58)26-37(56)29-52(67-6)30-41(59)44(49(64)65)42(28-38)72-52;1-6-23-67-50(65)52-44-46(61)33(5)69-49(47(44)62)70-37-20-18-16-14-12-10-8-7-9-11-13-15-17-19-30(2)45(60)31(3)32(4)68-42(59)26-35(54)24-34(53)21-22-38(56)39(57)25-36(55)28-51(66)29-40(58)43(48(63)64)41(27-37)71-51;1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h7-21,31-42,44-48,50,54-59,61-63H,1,22-30H2,2-6H3,(H,53,66)(H,64,65);6-20,30-41,43-47,49,53-58,60-62,66H,1,21-29H2,2-5H3,(H,52,65)(H,63,64);5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b9-8+,12-10+,13-11+,16-14+,17-15+,20-18+,21-19+;8-7+,11-9+,12-10+,15-13+,16-14+,19-17-,20-18+;6-5+,9-7+,10-8+,13-11+,14-12+,17-15-,18-16+
InChIKeyGEIUMKZNUCPNMF-USKUFBJBSA-N
MW2954.45 g/mol
LogP4.70
Rot. Bonds16

About (19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid

(19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid (PubChem CID 158230743) has the molecular formula C150H229N3O55 and a molecular weight of 2954.45 g/mol. Its IUPAC name is (19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid.

Molecular Properties

Compound Name(19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid
PubChem CID158230743
Molecular FormulaC150H229N3O55
Molecular Weight2954.45 g/mol
Exact Mass2952.52
IUPAC Name(19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid
SMILESC=CCOC(=O)NC1C(O)C(C)OC(OC2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)C(O)C(C)C(C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC3(OC)CC(O)C(C(=O)O)C(C2)O3)C1O.C=CCOC(=O)NC1C(O)C(C)OC(OC2/C=C/C=C/C=C/C=C/C=C/C=C/C=C\C(C)C(O)C(C)C(C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC3(O)CC(O)C(C(=O)O)C(C2)O3)C1O.CC1/C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O
InChIInChI=1S/C52H79NO19.C51H77NO19.C47H73NO17/c1-7-24-68-51(66)53-45-47(62)34(5)70-50(48(45)63)71-38-21-19-17-15-13-11-9-8-10-12-14-16-18-20-31(2)46(61)32(3)33(4)69-43(60)27-36(55)25-35(54)22-23-39(57)40(58)26-37(56)29-52(67-6)30-41(59)44(49(64)65)42(28-38)72-52;1-6-23-67-50(65)52-44-46(61)33(5)69-49(47(44)62)70-37-20-18-16-14-12-10-8-7-9-11-13-15-17-19-30(2)45(60)31(3)32(4)68-42(59)26-35(54)24-34(53)21-22-38(56)39(57)25-36(55)28-51(66)29-40(58)43(48(63)64)41(27-37)71-51;1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h7-21,31-42,44-48,50,54-59,61-63H,1,22-30H2,2-6H3,(H,53,66)(H,64,65);6-20,30-41,43-47,49,53-58,60-62,66H,1,21-29H2,2-5H3,(H,52,65)(H,63,64);5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b9-8+,12-10+,13-11+,16-14+,17-15+,20-18+,21-19+;8-7+,11-9+,12-10+,15-13+,16-14+,19-17-,20-18+;6-5+,9-7+,10-8+,13-11+,14-12+,17-15-,18-16+
InChIKeyGEIUMKZNUCPNMF-USKUFBJBSA-N
XLogP4.70
TPSA972.45 Ų
H-Bond Donors35
H-Bond Acceptors53
Rotatable Bonds16
Heavy Atoms208
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002954.45
LogP ≤ 54.70
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid?
The IUPAC name of (19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid (CID 158230743) is (19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid.
What is the SMILES notation for (19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid?
The canonical SMILES for (19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid is C=CCOC(=O)NC1C(O)C(C)OC(OC2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)C(O)C(C)C(C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC3(OC)CC(O)C(C(=O)O)C(C2)O3)C1O.C=CCOC(=O)NC1C(O)C(C)OC(OC2/C=C/C=C/C=C/C=C/C=C/C=C/C=C\C(C)C(O)C(C)C(C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC3(O)CC(O)C(C(=O)O)C(C2)O3)C1O.CC1/C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O.
What is the InChIKey of (19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid?
The InChIKey is GEIUMKZNUCPNMF-USKUFBJBSA-N. The full InChI is InChI=1S/C52H79NO19.C51H77NO19.C47H73NO17/c1-7-24-68-51(66)53-45-47(62)34(5)70-50(48(45)63)71-38-21-19-17-15-13-11-9-8-10-12-14-16-18-20-31(2)46(61)32(3)33(4)69-43(60)27-36(55)25-35(54)22-23-39(57)40(58)26-37(56)29-52(67-6)30-41(59)44(49(64)65)42(28-38)72-52;1-6-23-67-50(65)52-44-46(61)33(5)69-49(47(44)62)70-37-20-18-16-14-12-10-8-7-9-11-13-15-17-19-30(2)45(60)31(3)32(4)68-42(59)26-35(54)24-34(53)21-22-38(56)39(57)25-36(55)28-51(66)29-40(58)43(48(63)64)41(27-37)71-51;1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h7-21,31-42,44-48,50,54-59,61-63H,1,22-30H2,2-6H3,(H,53,66)(H,64,65);6-20,30-41,43-47,49,53-58,60-62,66H,1,21-29H2,2-5H3,(H,52,65)(H,63,64);5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b9-8+,12-10+,13-11+,16-14+,17-15+,20-18+,21-19+;8-7+,11-9+,12-10+,15-13+,16-14+,19-17-,20-18+;6-5+,9-7+,10-8+,13-11+,14-12+,17-15-,18-16+.
What are the key properties of (19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid?
(19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid has a molecular weight of 2954.45 g/mol, XLogP of 4.70, 16 rotatable bonds, 35 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for (19E,21E,23E,25E,27E,29E,31E)-33-(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-heptaene-36-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-carboxylic acid;(19E,21E,23E,25E,27E,29E,31E)-33-[3,5-dihydroxy-6-methyl-4-(prop-2-enoxycarbonylamino)oxan-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-heptaene-36-carboxylic acid is sourced from PubChem (CID 158230743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).