(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C42H65N3O48S7 — CID 11137058

About (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 11137058) has the molecular formula C42H65N3O48S7 and a molecular weight of 1604.42 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 11137058
• Molecular Formula: C42H65N3O48S7
• Molecular Weight: 1604.42 g/mol
• Exact Mass: 1603.08
• IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: COC[C@H]1O[C@H](CCNC(=O)OCc2ccccc2)[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]4NS(=O)(=O)O)[C@H](O)[C@H]3O)[C@H](OS(=O)(=O)O)[C@H]2NS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C42H65N3O48S7/c1-77-11-17-28(33(93-100(74,75)76)26(78-2)15(82-17)8-9-43-42(55)79-10-14-6-4-3-5-7-14)86-41-32(92-99(71,72)73)25(50)31(35(90-41)37(53)54)88-39-20(45-95(59,60)61)29(91-98(68,69)70)27(18(84-39)13-81-97(65,66)67)85-40-24(49)23(48)30(34(89-40)36(51)52)87-38-19(44-94(56,57)58)22(47)21(46)16(83-38)12-80-96(62,63)64/h3-7,15-35,38-41,44-50H,8-13H2,1-2H3,(H,43,55)(H,51,52)(H,53,54)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32-,33-,34+,35-,38-,39-,40-,41-/m1/s1
• InChIKey: RFOIKXQVYSZZEX-ABIQCKROSA-N
• XLogP: -10.13
• TPSA: 766.41 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 39
• Rotatable Bonds: 34
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.42
LogP ≤ 5	-10.13
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 11137058) is (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is COC[C@H]1O[C@H](CCNC(=O)OCc2ccccc2)[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@@H](C(=O)O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@H]4O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]4NS(=O)(=O)O)[C@H](O)[C@H]3O)[C@H](OS(=O)(=O)O)[C@H]2NS(=O)(=O)O)[C@H](O)[C@H]1OS(=O)(=O)O.

What is the InChIKey of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is RFOIKXQVYSZZEX-ABIQCKROSA-N. The full InChI is InChI=1S/C42H65N3O48S7/c1-77-11-17-28(33(93-100(74,75)76)26(78-2)15(82-17)8-9-43-42(55)79-10-14-6-4-3-5-7-14)86-41-32(92-99(71,72)73)25(50)31(35(90-41)37(53)54)88-39-20(45-95(59,60)61)29(91-98(68,69)70)27(18(84-39)13-81-97(65,66)67)85-40-24(49)23(48)30(34(89-40)36(51)52)87-38-19(44-94(56,57)58)22(47)21(46)16(83-38)12-80-96(62,63)64/h3-7,15-35,38-41,44-50H,8-13H2,1-2H3,(H,43,55)(H,51,52)(H,53,54)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32-,33-,34+,35-,38-,39-,40-,41-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1604.42 g/mol, XLogP of -10.13, 34 rotatable bonds, 17 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4R,5S,6R)-5-methoxy-2-(methoxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethyl]-4-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 11137058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).