methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

About methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 134972941) has the molecular formula C30H39NO13S2 and a molecular weight of 685.77 g/mol. Its IUPAC name is methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Name	methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID	134972941
Molecular Formula	C30H39NO13S2
Molecular Weight	685.77 g/mol
Exact Mass	685.19
IUPAC Name	methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILES	CCS[C@@]1(C(=O)OC)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](N(C(C)=O)C(C)=O)C(OC(C)=O)C1Sc1ccccc1
InChI	InChI=1S/C30H39NO13S2/c1-9-45-30(29(38)39-8)28(46-22-13-11-10-12-14-22)27(43-21(7)37)24(31(16(2)32)17(3)33)26(44-30)25(42-20(6)36)23(41-19(5)35)15-40-18(4)34/h10-14,23-28H,9,15H2,1-8H3/t23-,24+,25-,26?,27?,28?,30+/m1/s1
InChIKey	VFTAZQSSFBUEHR-QJWOVKMMSA-N
XLogP	2.29
TPSA	178.11 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	13
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.77
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 134972941) is methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCS[C@@]1(C(=O)OC)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](N(C(C)=O)C(C)=O)C(OC(C)=O)C1Sc1ccccc1.

What is the InChIKey of methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is VFTAZQSSFBUEHR-QJWOVKMMSA-N. The full InChI is InChI=1S/C30H39NO13S2/c1-9-45-30(29(38)39-8)28(46-22-13-11-10-12-14-22)27(43-21(7)37)24(31(16(2)32)17(3)33)26(44-30)25(42-20(6)36)23(41-19(5)35)15-40-18(4)34/h10-14,23-28H,9,15H2,1-8H3/t23-,24+,25-,26?,27?,28?,30+/m1/s1.

What are the key properties of methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 685.77 g/mol, XLogP of 2.29, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,5S)-4-acetyloxy-5-(diacetylamino)-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 134972941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).