(2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate

C66H105N11O51S9-8 — CID 58852994

About (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate

(2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 58852994) has the molecular formula C66H105N11O51S9-8 and a molecular weight of 2157.20 g/mol. Its IUPAC name is (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 58852994
• Molecular Formula: C66H105N11O51S9-8
• Molecular Weight: 2157.20 g/mol
• Exact Mass: 2155.35
• IUPAC Name: (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: O=C([O-])C1=C[C@H](O)C(NS(=O)(=O)[O-])[C@H](O[C@H]2C(CS(=O)(=O)[O-])O[C@@H](CO[C@H]3C(C(=O)[O-])O[C@@H](O[C@H]4C(CS(=O)(=O)[O-])O[C@@H](NC(=S)NCCN(CCNC(=S)NCC5O[C@H]6OC7C(CO)O[C@@H](OCCCCC5C(O)C6O)C(O)C7O)CCNC(=S)NCC5O[C@H]6OC7C(CO)O[C@@H](OCCCCC5C(O)C6O)C(O)C7O)C(NS(=O)(=O)[O-])[C@H]4O)C(NS(=O)(=O)[O-])[C@H]3O)C(NS(=O)(=O)[O-])[C@H]2O)O1
• InChI: InChI=1S/C66H113N11O51S9/c78-18-29-49-43(86)47(90)60(122-29)114-13-3-1-5-23-27(120-62(126-49)45(88)38(23)81)16-70-64(129)67-7-10-77(11-8-68-65(130)71-17-28-24-6-2-4-14-115-61-48(91)44(87)50(30(19-79)123-61)127-63(121-28)46(89)39(24)82)12-9-69-66(131)72-55-36(75-136(108,109)110)41(84)52(33(118-55)22-133(99,100)101)125-59-37(76-137(111,112)113)42(85)53(54(128-59)57(94)95)116-20-31-35(74-135(105,106)107)40(83)51(32(117-31)21-132(96,97)98)124-58-34(73-134(102,103)104)25(80)15-26(119-58)56(92)93/h15,23-25,27-55,58-63,73-76,78-91H,1-14,16-22H2,(H,92,93)(H,94,95)(H2,67,70,129)(H2,68,71,130)(H2,69,72,131)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)/p-8/t23?,24?,25-,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,40+,41+,42+,43?,44?,45?,46?,47?,48?,49?,50?,51-,52-,53+,54?,55+,58-,59+,60+,61+,62-,63-/m0/s1
• InChIKey: QRTOGWNBLOOYGU-INNTXXOYSA-F
• XLogP: -21.82
• TPSA: 968.67 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 55
• Rotatable Bonds: 37
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2157.20
LogP ≤ 5	-21.82
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate (CID 58852994) is (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate is O=C([O-])C1=C[C@H](O)C(NS(=O)(=O)[O-])[C@H](O[C@H]2C(CS(=O)(=O)[O-])O[C@@H](CO[C@H]3C(C(=O)[O-])O[C@@H](O[C@H]4C(CS(=O)(=O)[O-])O[C@@H](NC(=S)NCCN(CCNC(=S)NCC5O[C@H]6OC7C(CO)O[C@@H](OCCCCC5C(O)C6O)C(O)C7O)CCNC(=S)NCC5O[C@H]6OC7C(CO)O[C@@H](OCCCCC5C(O)C6O)C(O)C7O)C(NS(=O)(=O)[O-])[C@H]4O)C(NS(=O)(=O)[O-])[C@H]3O)C(NS(=O)(=O)[O-])[C@H]2O)O1.

What is the InChIKey of (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is QRTOGWNBLOOYGU-INNTXXOYSA-F. The full InChI is InChI=1S/C66H113N11O51S9/c78-18-29-49-43(86)47(90)60(122-29)114-13-3-1-5-23-27(120-62(126-49)45(88)38(23)81)16-70-64(129)67-7-10-77(11-8-68-65(130)71-17-28-24-6-2-4-14-115-61-48(91)44(87)50(30(19-79)123-61)127-63(121-28)46(89)39(24)82)12-9-69-66(131)72-55-36(75-136(108,109)110)41(84)52(33(118-55)22-133(99,100)101)125-59-37(76-137(111,112)113)42(85)53(54(128-59)57(94)95)116-20-31-35(74-135(105,106)107)40(83)51(32(117-31)21-132(96,97)98)124-58-34(73-134(102,103)104)25(80)15-26(119-58)56(92)93/h15,23-25,27-55,58-63,73-76,78-91H,1-14,16-22H2,(H,92,93)(H,94,95)(H2,67,70,129)(H2,68,71,130)(H2,69,72,131)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)/p-8/t23?,24?,25-,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,40+,41+,42+,43?,44?,45?,46?,47?,48?,49?,50?,51-,52-,53+,54?,55+,58-,59+,60+,61+,62-,63-/m0/s1.

What are the key properties of (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate?

(2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 2157.20 g/mol, XLogP of -21.82, 37 rotatable bonds, 24 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-[(3R,4R,6R)-6-[[(3R,4R,6R)-6-[(3R,4R,6R)-6-[2-[bis[2-[[(3S,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]ethyl]amino]ethylcarbamothioylamino]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-2-carboxylato-4-hydroxy-5-(sulfonatoamino)oxan-3-yl]oxymethyl]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatomethyl)oxan-3-yl]oxy-4-hydroxy-3-(sulfonatoamino)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 58852994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).