(1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide

C78H90Cl2N12O17 — CID 135674063

About (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide

(1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide (PubChem CID 135674063) has the molecular formula C78H90Cl2N12O17 and a molecular weight of 1538.55 g/mol. Its IUPAC name is (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide.

Molecular Properties

• Compound Name: (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide
• PubChem CID: 135674063
• Molecular Formula: C78H90Cl2N12O17
• Molecular Weight: 1538.55 g/mol
• Exact Mass: 1536.59
• IUPAC Name: (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide
• SMILES: CCCCCCCCCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@@H]1NC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C(O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NCCCNCCCNCCCN)NC(=O)[C@H](N)c1ccc(O)c(c1)Oc1cc(O)cc4c1
• InChI: InChI=1S/C78H90Cl2N12O17/c1-2-3-4-5-6-7-8-9-22-85-39-50-56(96)38-49-62(70(50)98)48-32-42(15-17-54(48)94)64-75(103)92-68(78(106)91-67(49)74(102)86-27-12-26-84-25-11-24-83-23-10-21-81)69(97)43-16-20-58(52(80)33-43)109-61-36-45-35-60(71(61)99)108-57-19-13-40(28-51(57)79)29-53-72(100)88-65(76(104)90-66(45)77(105)89-64)44-30-46(93)37-47(31-44)107-59-34-41(14-18-55(59)95)63(82)73(101)87-53/h13-20,28,30-38,53,63-69,83-85,93-99H,2-12,21-27,29,39,81-82H2,1H3,(H,86,102)(H,87,101)(H,88,100)(H,89,105)(H,90,104)(H,91,106)(H,92,103)/t53-,63+,64-,65-,66-,67-,68-,69?/m0/s1
• InChIKey: PVZGWNNTUAZCGV-FCABCBDHSA-N
• XLogP: 7.55
• TPSA: 461.13 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1538.55
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

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 (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide?

The IUPAC name of (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide (CID 135674063) is (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide.

What is the SMILES notation for (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide?

The canonical SMILES for (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide is CCCCCCCCCCNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@@H]1NC(=O)[C@H]3NC(=O)[C@H]4NC(=O)[C@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C(O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)NCCCNCCCNCCCN)NC(=O)[C@H](N)c1ccc(O)c(c1)Oc1cc(O)cc4c1.

What is the InChIKey of (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide?

The InChIKey is PVZGWNNTUAZCGV-FCABCBDHSA-N. The full InChI is InChI=1S/C78H90Cl2N12O17/c1-2-3-4-5-6-7-8-9-22-85-39-50-56(96)38-49-62(70(50)98)48-32-42(15-17-54(48)94)64-75(103)92-68(78(106)91-67(49)74(102)86-27-12-26-84-25-11-24-83-23-10-21-81)69(97)43-16-20-58(52(80)33-43)109-61-36-45-35-60(71(61)99)108-57-19-13-40(28-51(57)79)29-53-72(100)88-65(76(104)90-66(45)77(105)89-64)44-30-46(93)37-47(31-44)107-59-34-41(14-18-55(59)95)63(82)73(101)87-53/h13-20,28,30-38,53,63-69,83-85,93-99H,2-12,21-27,29,39,81-82H2,1H3,(H,86,102)(H,87,101)(H,88,100)(H,89,105)(H,90,104)(H,91,106)(H,92,103)/t53-,63+,64-,65-,66-,67-,68-,69?/m0/s1.

What are the key properties of (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide?

(1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide has a molecular weight of 1538.55 g/mol, XLogP of 7.55, 23 rotatable bonds, 19 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,19S,22R,34S,37S,40S,52S)-22-amino-N-[3-[3-(3-aminopropylamino)propylamino]propyl]-5,15-dichloro-48-[(decylamino)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-henicosaene-52-carboxamide is sourced from PubChem (CID 135674063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).