4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C43H49NO14S2 — CID 4517526

IUPAC4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)OCC1OC(CC(=S)NCc2ccc(C3OC(CSc4ccc(C(=O)O)cc4)C(C)C(c4ccc(CO)cc4)O3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C43H49NO14S2/c1-23-36(22-60-33-16-14-31(15-17-33)42(50)51)57-43(58-38(23)30-10-8-29(20-45)9-11-30)32-12-6-28(7-13-32)19-44-37(59)18-34-39(53-25(3)47)41(55-27(5)49)40(54-26(4)48)35(56-34)21-52-24(2)46/h6-17,23,34-36,38-41,43,45H,18-22H2,1-5H3,(H,44,59)(H,50,51)
InChIKeyNBKMTSVIQXFAEZ-UHFFFAOYSA-N
MW867.99 g/mol
LogP5.39
Rot. Bonds16

About 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4517526) has the molecular formula C43H49NO14S2 and a molecular weight of 867.99 g/mol. Its IUPAC name is 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID4517526
Molecular FormulaC43H49NO14S2
Molecular Weight867.99 g/mol
Exact Mass867.26
IUPAC Name4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESCC(=O)OCC1OC(CC(=S)NCc2ccc(C3OC(CSc4ccc(C(=O)O)cc4)C(C)C(c4ccc(CO)cc4)O3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C43H49NO14S2/c1-23-36(22-60-33-16-14-31(15-17-33)42(50)51)57-43(58-38(23)30-10-8-29(20-45)9-11-30)32-12-6-28(7-13-32)19-44-37(59)18-34-39(53-25(3)47)41(55-27(5)49)40(54-26(4)48)35(56-34)21-52-24(2)46/h6-17,23,34-36,38-41,43,45H,18-22H2,1-5H3,(H,44,59)(H,50,51)
InChIKeyNBKMTSVIQXFAEZ-UHFFFAOYSA-N
XLogP5.39
TPSA202.45 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.99
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid with MolForge

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Related Compounds

4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690529
[3,4,5-triacetyloxy-6-[2-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 3514969
4-[[(2R,4R,5S,6S)-2-[4-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6705743
[6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 3505662
[3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 3501048
4-[[(2S,4S,5R,6R)-2-[4-[(1-adamantylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6684783
[3,4,5-triacetyloxy-6-[2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 4202199
4-[[(2R,4R,5S,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690564
[3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 3668946
4-[[2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 3675231
4-[[(2R,4R,5S,6S)-2-[3-[3-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690587
4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6680630

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4517526) is 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)OCC1OC(CC(=S)NCc2ccc(C3OC(CSc4ccc(C(=O)O)cc4)C(C)C(c4ccc(CO)cc4)O3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is NBKMTSVIQXFAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49NO14S2/c1-23-36(22-60-33-16-14-31(15-17-33)42(50)51)57-43(58-38(23)30-10-8-29(20-45)9-11-30)32-12-6-28(7-13-32)19-44-37(59)18-34-39(53-25(3)47)41(55-27(5)49)40(54-26(4)48)35(56-34)21-52-24(2)46/h6-17,23,34-36,38-41,43,45H,18-22H2,1-5H3,(H,44,59)(H,50,51).
What are the key properties of 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 867.99 g/mol, XLogP of 5.39, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4517526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).