(3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate

C55H77NO19 — CID 25184762

IUPAC(3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate
SMILESCC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)[C@@H](O)C(C)C(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)CC(O)[C@@H](C(=O)OC4OC(=O)c5ccccc54)[C@H](C2)O3)C(O)C(N)C1O
InChIInChI=1S/C55H77NO19/c1-31-19-15-13-11-9-7-5-6-8-10-12-14-16-20-38(72-54-50(66)47(56)49(65)34(4)71-54)28-44-46(52(68)74-53-40-22-18-17-21-39(40)51(67)73-53)43(62)30-55(69,75-44)29-37(59)26-42(61)41(60)24-23-35(57)25-36(58)27-45(63)70-33(3)32(2)48(31)64/h5-22,31-38,41-44,46-50,53-54,57-62,64-66,69H,23-30,56H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,20-16+/t31?,32?,33?,34?,35-,36-,37+,38+,41-,42-,43?,44+,46-,47?,48-,49?,50?,53?,54?,55-/m1/s1
InChIKeyNUVPBARQEHUFKX-DYYDCBSKSA-N
MW1056.21 g/mol
LogP2.04
Rot. Bonds4

About (3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate

(3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate (PubChem CID 25184762) has the molecular formula C55H77NO19 and a molecular weight of 1056.21 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate
PubChem CID25184762
Molecular FormulaC55H77NO19
Molecular Weight1056.21 g/mol
Exact Mass1055.51
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate
SMILESCC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)[C@@H](O)C(C)C(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)CC(O)[C@@H](C(=O)OC4OC(=O)c5ccccc54)[C@H](C2)O3)C(O)C(N)C1O
InChIInChI=1S/C55H77NO19/c1-31-19-15-13-11-9-7-5-6-8-10-12-14-16-20-38(72-54-50(66)47(56)49(65)34(4)71-54)28-44-46(52(68)74-53-40-22-18-17-21-39(40)51(67)73-53)43(62)30-55(69,75-44)29-37(59)26-42(61)41(60)24-23-35(57)25-36(58)27-45(63)70-33(3)32(2)48(31)64/h5-22,31-38,41-44,46-50,53-54,57-62,64-66,69H,23-30,56H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,20-16+/t31?,32?,33?,34?,35-,36-,37+,38+,41-,42-,43?,44+,46-,47?,48-,49?,50?,53?,54?,55-/m1/s1
InChIKeyNUVPBARQEHUFKX-DYYDCBSKSA-N
XLogP2.04
TPSA334.91 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.21
LogP ≤ 52.04
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Analyze (3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate (CID 25184762) is (3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate is CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)[C@@H](O)C(C)C(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)CC(O)[C@@H](C(=O)OC4OC(=O)c5ccccc54)[C@H](C2)O3)C(O)C(N)C1O.
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate?
The InChIKey is NUVPBARQEHUFKX-DYYDCBSKSA-N. The full InChI is InChI=1S/C55H77NO19/c1-31-19-15-13-11-9-7-5-6-8-10-12-14-16-20-38(72-54-50(66)47(56)49(65)34(4)71-54)28-44-46(52(68)74-53-40-22-18-17-21-39(40)51(67)73-53)43(62)30-55(69,75-44)29-37(59)26-42(61)41(60)24-23-35(57)25-36(58)27-45(63)70-33(3)32(2)48(31)64/h5-22,31-38,41-44,46-50,53-54,57-62,64-66,69H,23-30,56H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,20-16+/t31?,32?,33?,34?,35-,36-,37+,38+,41-,42-,43?,44+,46-,47?,48-,49?,50?,53?,54?,55-/m1/s1.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate?
(3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate has a molecular weight of 1056.21 g/mol, XLogP of 2.04, 4 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-1-yl) (1R,3S,5R,6R,9R,11R,17R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R)-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-carboxylate is sourced from PubChem (CID 25184762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).