(2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride

C87H99Cl3N10O28 — CID 165363511

About (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride

(2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride (PubChem CID 165363511) has the molecular formula C87H99Cl3N10O28 and a molecular weight of 1839.15 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride
• PubChem CID: 165363511
• Molecular Formula: C87H99Cl3N10O28
• Molecular Weight: 1839.15 g/mol
• Exact Mass: 1836.57
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride
• SMILES: CN[C@H]1C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@@H]4C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCCCN(C)C)c5cc(O)cc(O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)c5-c5cc4ccc5O)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc2cc3)c2cc(cc(O)c2Cl)Oc2cc1ccc2O.Cl
• InChI: InChI=1S/C87H98Cl2N10O28.ClH/c1-37(2)13-10-8-6-7-9-11-14-59(105)92-69-72(108)74(110)77(85(119)120)127-86(69)126-76-56-30-42-31-57(76)123-53-24-19-41(28-49(53)88)70(106)68-84(118)96-66(78(112)91-25-12-26-99(4)5)47-32-43(101)33-55(124-87-75(111)73(109)71(107)58(36-100)125-87)60(47)46-27-39(17-22-50(46)102)64(81(115)98-68)94-82(116)65(42)95-83(117)67-48-34-45(35-52(104)61(48)89)122-54-29-40(18-23-51(54)103)62(90-3)79(113)93-63(80(114)97-67)38-15-20-44(121-56)21-16-38;/h15-24,27-35,37,58,62-75,77,86-87,90,100-104,106-111H,6-14,25-26,36H2,1-5H3,(H,91,112)(H,92,105)(H,93,113)(H,94,116)(H,95,117)(H,96,118)(H,97,114)(H,98,115)(H,119,120);1H/t58-,62-,63-,64+,65-,66-,67+,68-,69-,70-,71+,72-,73-,74+,75-,77-,86-,87-;/m1./s1
• InChIKey: YKFMAZQRZAMFLK-GXTFYDMUSA-N
• XLogP: 4.72
• TPSA: 572.51 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.15
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride (CID 165363511) is (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride is CN[C@H]1C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@@H]4C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCCCN(C)C)c5cc(O)cc(O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)c5-c5cc4ccc5O)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc2cc3)c2cc(cc(O)c2Cl)Oc2cc1ccc2O.Cl.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride?

The InChIKey is YKFMAZQRZAMFLK-GXTFYDMUSA-N. The full InChI is InChI=1S/C87H98Cl2N10O28.ClH/c1-37(2)13-10-8-6-7-9-11-14-59(105)92-69-72(108)74(110)77(85(119)120)127-86(69)126-76-56-30-42-31-57(76)123-53-24-19-41(28-49(53)88)70(106)68-84(118)96-66(78(112)91-25-12-26-99(4)5)47-32-43(101)33-55(124-87-75(111)73(109)71(107)58(36-100)125-87)60(47)46-27-39(17-22-50(46)102)64(81(115)98-68)94-82(116)65(42)95-83(117)67-48-34-45(35-52(104)61(48)89)122-54-29-40(18-23-51(54)103)62(90-3)79(113)93-63(80(114)97-67)38-15-20-44(121-56)21-16-38;/h15-24,27-35,37,58,62-75,77,86-87,90,100-104,106-111H,6-14,25-26,36H2,1-5H3,(H,91,112)(H,92,105)(H,93,113)(H,94,116)(H,95,117)(H,96,118)(H,97,114)(H,98,115)(H,119,120);1H/t58-,62-,63-,64+,65-,66-,67+,68-,69-,70-,71+,72-,73-,74+,75-,77-,86-,87-;/m1./s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride?

(2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride has a molecular weight of 1839.15 g/mol, XLogP of 4.72, 22 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 165363511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).