(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide

C100H113Cl2N11O32 — CID 73348290

About (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide

(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide (PubChem CID 73348290) has the molecular formula C100H113Cl2N11O32 and a molecular weight of 2051.95 g/mol. Its IUPAC name is (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide
• PubChem CID: 73348290
• Molecular Formula: C100H113Cl2N11O32
• Molecular Weight: 2051.95 g/mol
• Exact Mass: 2049.69
• IUPAC Name: (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide
• SMILES: CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NC2CCN(Cc4ccccc4)CC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C100H113Cl2N11O32/c1-43(2)11-7-4-5-10-14-72(122)107-80-86(127)83(124)70(41-115)142-99(80)145-90-67-34-51-35-68(90)139-64-22-18-49(32-59(64)102)89(144-98-79(104-44(3)117)85(126)82(123)69(40-114)141-98)81-97(136)111-78(96(135)105-52-23-25-113(26-24-52)39-45-12-8-6-9-13-45)57-37-54(119)38-66(140-100-88(129)87(128)84(125)71(42-116)143-100)73(57)56-31-48(17-19-61(56)120)75(93(132)112-81)109-95(134)77(51)110-94(133)76-50-29-53(118)36-55(30-50)137-65-33-47(16-20-62(65)121)74(103)92(131)106-60(91(130)108-76)28-46-15-21-63(138-67)58(101)27-46/h6,8-9,12-13,15-22,27,29-38,43,52,60,69-71,74-89,98-100,114-116,118-121,123-129H,4-5,7,10-11,14,23-26,28,39-42,103H2,1-3H3,(H,104,117)(H,105,135)(H,106,131)(H,107,122)(H,108,130)(H,109,134)(H,110,133)(H,111,136)(H,112,132)/t60-,69+,70+,71-,74-,75-,76+,77-,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88+,89-,98+,99+,100+/m1/s1
• InChIKey: HALMKFSVQSXASP-AVABRDLNSA-N
• XLogP: 2.72
• TPSA: 657.45 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.95
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide?

The IUPAC name of (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide (CID 73348290) is (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide.

What is the SMILES notation for (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide?

The canonical SMILES for (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide is CC(=O)N[C@@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NC2CCN(Cc4ccccc4)CC2)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide?

The InChIKey is HALMKFSVQSXASP-AVABRDLNSA-N. The full InChI is InChI=1S/C100H113Cl2N11O32/c1-43(2)11-7-4-5-10-14-72(122)107-80-86(127)83(124)70(41-115)142-99(80)145-90-67-34-51-35-68(90)139-64-22-18-49(32-59(64)102)89(144-98-79(104-44(3)117)85(126)82(123)69(40-114)141-98)81-97(136)111-78(96(135)105-52-23-25-113(26-24-52)39-45-12-8-6-9-13-45)57-37-54(119)38-66(140-100-88(129)87(128)84(125)71(42-116)143-100)73(57)56-31-48(17-19-61(56)120)75(93(132)112-81)109-95(134)77(51)110-94(133)76-50-29-53(118)36-55(30-50)137-65-33-47(16-20-62(65)121)74(103)92(131)106-60(91(130)108-76)28-46-15-21-63(138-67)58(101)27-46/h6,8-9,12-13,15-22,27,29-38,43,52,60,69-71,74-89,98-100,114-116,118-121,123-129H,4-5,7,10-11,14,23-26,28,39-42,103H2,1-3H3,(H,104,117)(H,105,135)(H,106,131)(H,107,122)(H,108,130)(H,109,134)(H,110,133)(H,111,136)(H,112,132)/t60-,69+,70+,71-,74-,75-,76+,77-,78+,79+,80+,81+,82-,83-,84-,85-,86-,87-,88+,89-,98+,99+,100+/m1/s1.

What are the key properties of (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide?

(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide has a molecular weight of 2051.95 g/mol, XLogP of 2.72, 22 rotatable bonds, 24 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-N-(1-benzylpiperidin-4-yl)-5,15-dichloro-64-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide is sourced from PubChem (CID 73348290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).