tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate

C79H88Cl2N10O19 — CID 135674049

About tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate

tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate (PubChem CID 135674049) has the molecular formula C79H88Cl2N10O19 and a molecular weight of 1552.53 g/mol. Its IUPAC name is tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate
• PubChem CID: 135674049
• Molecular Formula: C79H88Cl2N10O19
• Molecular Weight: 1552.53 g/mol
• Exact Mass: 1550.56
• IUPAC Name: tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate
• SMILES: CCCCCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C2O)NC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c1cc(O)c(CNCCCN(C)C)c2O
• InChI: InChI=1S/C79H88Cl2N10O19/c1-7-8-9-10-11-12-13-14-25-83-72(100)66-48-37-55(95)49(38-82-24-15-26-91(5)6)69(97)61(48)47-31-40(17-20-53(47)93)62-74(102)89-67(77(105)88-66)68(96)42-19-23-57(51(81)32-42)109-60-35-44-34-59(70(60)98)108-56-22-16-39(27-50(56)80)28-52-71(99)85-64(75(103)87-65(44)76(104)86-62)43-29-45(92)36-46(30-43)107-58-33-41(18-21-54(58)94)63(73(101)84-52)90-78(106)110-79(2,3)4/h16-23,27,29-37,52,62-68,82,92-98H,7-15,24-26,28,38H2,1-6H3,(H,83,100)(H,84,101)(H,85,99)(H,86,104)(H,87,103)(H,88,105)(H,89,102)(H,90,106)/t52-,62-,63+,64-,65-,66-,67-,68?/m0/s1
• InChIKey: YEGFTSYKYIPYOX-UZMWKWMLSA-N
• XLogP: 9.76
• TPSA: 426.60 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1552.53
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate (CID 135674049) is tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate is CCCCCCCCCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C2O)NC(=O)[C@H](NC(=O)OC(C)(C)C)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c1cc(O)c(CNCCCN(C)C)c2O.

What is the InChIKey of tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate?

The InChIKey is YEGFTSYKYIPYOX-UZMWKWMLSA-N. The full InChI is InChI=1S/C79H88Cl2N10O19/c1-7-8-9-10-11-12-13-14-25-83-72(100)66-48-37-55(95)49(38-82-24-15-26-91(5)6)69(97)61(48)47-31-40(17-20-53(47)93)62-74(102)89-67(77(105)88-66)68(96)42-19-23-57(51(81)32-42)109-60-35-44-34-59(70(60)98)108-56-22-16-39(27-50(56)80)28-52-71(99)85-64(75(103)87-65(44)76(104)86-62)43-29-45(92)36-46(30-43)107-58-33-41(18-21-54(58)94)63(73(101)84-52)90-78(106)110-79(2,3)4/h16-23,27,29-37,52,62-68,82,92-98H,7-15,24-26,28,38H2,1-6H3,(H,83,100)(H,84,101)(H,85,99)(H,86,104)(H,87,103)(H,88,105)(H,89,102)(H,90,106)/t52-,62-,63+,64-,65-,66-,67-,68?/m0/s1.

What are the key properties of tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate?

tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate has a molecular weight of 1552.53 g/mol, XLogP of 9.76, 17 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,19S,22R,34S,37S,40S,52S)-5,15-dichloro-52-(decylcarbamoyl)-48-[[3-(dimethylamino)propylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-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),42,44,46,48,50,62,65-henicosaen-22-yl]carbamate is sourced from PubChem (CID 135674049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).