[(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

C61H58Cl2N2O21 — CID 141233902

IUPAC[(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2cc(C3Cc4cc(C(=O)c5ccc6c(c5)CC(c5cn(C7O[C@H](COC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@H]7OC(=O)C[2H])c7cccc(Cl)c57)O6)ccc4O3)c3c(Cl)cccc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C61H58Cl2N2O21/c1-27(66)75-25-49-54(77-29(3)68)56(79-31(5)70)58(81-33(7)72)60(85-49)64-23-39(51-41(62)11-9-13-43(51)64)47-21-37-19-35(15-17-45(37)83-47)53(74)36-16-18-46-38(20-36)22-48(84-46)40-24-65(44-14-10-12-42(63)52(40)44)61-59(82-34(8)73)57(80-32(6)71)55(78-30(4)69)50(86-61)26-76-28(2)67/h9-20,23-24,47-50,54-61H,21-22,25-26H2,1-8H3/t47?,48?,49-,50-,54-,55-,56+,57+,58-,59-,60?,61?/m1/s1/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKeyQFWLXMIQSGQWTR-AILCUBGBSA-N
MW1234.08 g/mol
LogP8.00
Rot. Bonds24

About [(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate

[(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (PubChem CID 141233902) has the molecular formula C61H58Cl2N2O21 and a molecular weight of 1234.08 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
PubChem CID141233902
Molecular FormulaC61H58Cl2N2O21
Molecular Weight1234.08 g/mol
Exact Mass1232.34
IUPAC Name[(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
SMILES[2H]CC(=O)OC[C@H]1OC(n2cc(C3Cc4cc(C(=O)c5ccc6c(c5)CC(c5cn(C7O[C@H](COC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@H]7OC(=O)C[2H])c7cccc(Cl)c57)O6)ccc4O3)c3c(Cl)cccc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
InChIInChI=1S/C61H58Cl2N2O21/c1-27(66)75-25-49-54(77-29(3)68)56(79-31(5)70)58(81-33(7)72)60(85-49)64-23-39(51-41(62)11-9-13-43(51)64)47-21-37-19-35(15-17-45(37)83-47)53(74)36-16-18-46-38(20-36)22-48(84-46)40-24-65(44-14-10-12-42(63)52(40)44)61-59(82-34(8)73)57(80-32(6)71)55(78-30(4)69)50(86-61)26-76-28(2)67/h9-20,23-24,47-50,54-61H,21-22,25-26H2,1-8H3/t47?,48?,49-,50-,54-,55-,56+,57+,58-,59-,60?,61?/m1/s1/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKeyQFWLXMIQSGQWTR-AILCUBGBSA-N
XLogP8.00
TPSA274.25 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.08
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-6-[4-chloro-3-[(4-chlorophenyl)methyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141233892
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-(4-chlorobenzoyl)indol-1-yl]oxan-2-yl]methyl acetate
CID 67198660
[(2R,3R,4S,5R)-6-[4-chloro-3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141233930
[(2R,3R,4S,5R)-6-[3-(2-chloro-4-iodophenyl)indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141147468
[(2R,3R,4S,5R)-6-(2-chloroindol-1-yl)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 141147464
[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-(4,6-dichloroindol-1-yl)oxan-2-yl]methyl 2-deuterioacetate
CID 141233903
[(2R,3R,4R)-5-[6-(3-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453681
[(2R,3R,4S,5R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[3-[[4-(difluoromethoxy)phenyl]-hydroxymethyl]-4-fluoroindol-1-yl]oxan-2-yl]methyl 2-deuterioacetate
CID 141233909
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 67199097
[(2R,3R,4R)-5-[6-(4-chlorobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453693
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3R,4R)-5-[6-(4-bromobenzoyl)purin-9-yl]-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453703

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The IUPAC name of [(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate (CID 141233902) is [(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate.
What is the SMILES notation for [(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The canonical SMILES for [(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is [2H]CC(=O)OC[C@H]1OC(n2cc(C3Cc4cc(C(=O)c5ccc6c(c5)CC(c5cn(C7O[C@H](COC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@H]7OC(=O)C[2H])c7cccc(Cl)c57)O6)ccc4O3)c3c(Cl)cccc32)[C@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].
What is the InChIKey of [(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
The InChIKey is QFWLXMIQSGQWTR-AILCUBGBSA-N. The full InChI is InChI=1S/C61H58Cl2N2O21/c1-27(66)75-25-49-54(77-29(3)68)56(79-31(5)70)58(81-33(7)72)60(85-49)64-23-39(51-41(62)11-9-13-43(51)64)47-21-37-19-35(15-17-45(37)83-47)53(74)36-16-18-46-38(20-36)22-48(84-46)40-24-65(44-14-10-12-42(63)52(40)44)61-59(82-34(8)73)57(80-32(6)71)55(78-30(4)69)50(86-61)26-76-28(2)67/h9-20,23-24,47-50,54-61H,21-22,25-26H2,1-8H3/t47?,48?,49-,50-,54-,55-,56+,57+,58-,59-,60?,61?/m1/s1/i1D,2D,3D,4D,5D,6D,7D,8D.
What are the key properties of [(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate?
[(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate has a molecular weight of 1234.08 g/mol, XLogP of 8.00, 24 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-6-[4-chloro-3-[5-[2-[4-chloro-1-[(3R,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]indol-3-yl]-2,3-dihydro-1-benzofuran-5-carbonyl]-2,3-dihydro-1-benzofuran-2-yl]indol-1-yl]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate is sourced from PubChem (CID 141233902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).