[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate

C45H54N2O20S2 — CID 13219107

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)CCCC(=O)Nc3ccc(S[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H54N2O20S2/c1-22(48)58-20-34-38(60-24(3)50)40(62-26(5)52)42(64-28(7)54)44(66-34)68-32-16-12-30(13-17-32)46-36(56)10-9-11-37(57)47-31-14-18-33(19-15-31)69-45-43(65-29(8)55)41(63-27(6)53)39(61-25(4)51)35(67-45)21-59-23(2)49/h12-19,34-35,38-45H,9-11,20-21H2,1-8H3,(H,46,56)(H,47,57)/t34-,35-,38-,39-,40+,41+,42-,43-,44+,45+/m1/s1
InChIKeySBFVZTHSRACZTR-JJUCDANDSA-N
MW1007.05 g/mol
LogP3.78
Rot. Bonds20

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 13219107) has the molecular formula C45H54N2O20S2 and a molecular weight of 1007.05 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate
PubChem CID13219107
Molecular FormulaC45H54N2O20S2
Molecular Weight1007.05 g/mol
Exact Mass1006.27
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)CCCC(=O)Nc3ccc(S[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H54N2O20S2/c1-22(48)58-20-34-38(60-24(3)50)40(62-26(5)52)42(64-28(7)54)44(66-34)68-32-16-12-30(13-17-32)46-36(56)10-9-11-37(57)47-31-14-18-33(19-15-31)69-45-43(65-29(8)55)41(63-27(6)53)39(61-25(4)51)35(67-45)21-59-23(2)49/h12-19,34-35,38-45H,9-11,20-21H2,1-8H3,(H,46,56)(H,47,57)/t34-,35-,38-,39-,40+,41+,42-,43-,44+,45+/m1/s1
InChIKeySBFVZTHSRACZTR-JJUCDANDSA-N
XLogP3.78
TPSA287.06 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.05
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate (CID 13219107) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)CCCC(=O)Nc3ccc(S[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is SBFVZTHSRACZTR-JJUCDANDSA-N. The full InChI is InChI=1S/C45H54N2O20S2/c1-22(48)58-20-34-38(60-24(3)50)40(62-26(5)52)42(64-28(7)54)44(66-34)68-32-16-12-30(13-17-32)46-36(56)10-9-11-37(57)47-31-14-18-33(19-15-31)69-45-43(65-29(8)55)41(63-27(6)53)39(61-25(4)51)35(67-45)21-59-23(2)49/h12-19,34-35,38-45H,9-11,20-21H2,1-8H3,(H,46,56)(H,47,57)/t34-,35-,38-,39-,40+,41+,42-,43-,44+,45+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 1007.05 g/mol, XLogP of 3.78, 20 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[5-oxo-5-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylanilino]pentanoyl]amino]phenyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 13219107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).