(8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide

C151H155N11O24S2 — CID 162183431

IUPAC(8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide
SMILESCCN(CC)CCCNC(=S)N1CCc2cc(OC)c3c4c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2cc(c(cc2CCN1C)O3)O4.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)[C@H]5C2)CCN1C(N)=O.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)[C@H]5C2)CCN1C=O.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)[C@H]5C2)CCN1S(C)(=O)=O
InChIInChI=1S/C43H50N4O5S.C36H35N3O6.C36H36N2O7S.C36H34N2O6/c1-6-46(7-2)18-8-17-44-43(53)47-20-16-30-25-39(49-5)41-42-40(30)34(47)21-27-9-12-31(13-10-27)50-36-23-28(11-14-35(36)48-4)22-33-32-26-38(52-42)37(51-41)24-29(32)15-19-45(33)3;1-38-12-10-22-17-30-31-19-25(22)26(38)15-21-6-9-28(41-2)29(16-21)43-24-7-4-20(5-8-24)14-27-33-23(11-13-39(27)36(37)40)18-32(42-3)34(44-30)35(33)45-31;1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(41-2)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)46(4,39)40)19-33(42-3)35(44-31)36(34)45-32;1-37-12-10-23-17-31-32-19-26(23)27(37)15-22-6-9-29(40-2)30(16-22)42-25-7-4-21(5-8-25)14-28-34-24(11-13-38(28)20-39)18-33(41-3)35(43-31)36(34)44-32/h9-14,23-26,33-34H,6-8,15-22H2,1-5H3,(H,44,53);4-9,16-19,26-27H,10-15H2,1-3H3,(H2,37,40);5-10,17-20,27-28H,11-16H2,1-4H3;4-9,16-20,27-28H,10-15H2,1-3H3/t33-,34-;26-,27-;2*27-,28-/m0000/s1
InChIKeyZPIQMJGBEJSSQH-VMVVKGSYSA-N
MW2572.09 g/mol
LogP28.29
Rot. Bonds16

About (8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide

(8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide (PubChem CID 162183431) has the molecular formula C151H155N11O24S2 and a molecular weight of 2572.09 g/mol. Its IUPAC name is (8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide.

Molecular Properties

Compound Name(8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide
PubChem CID162183431
Molecular FormulaC151H155N11O24S2
Molecular Weight2572.09 g/mol
Exact Mass2570.07
IUPAC Name(8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide
SMILESCCN(CC)CCCNC(=S)N1CCc2cc(OC)c3c4c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2cc(c(cc2CCN1C)O3)O4.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)[C@H]5C2)CCN1C(N)=O.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)[C@H]5C2)CCN1C=O.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)[C@H]5C2)CCN1S(C)(=O)=O
InChIInChI=1S/C43H50N4O5S.C36H35N3O6.C36H36N2O7S.C36H34N2O6/c1-6-46(7-2)18-8-17-44-43(53)47-20-16-30-25-39(49-5)41-42-40(30)34(47)21-27-9-12-31(13-10-27)50-36-23-28(11-14-35(36)48-4)22-33-32-26-38(52-42)37(51-41)24-29(32)15-19-45(33)3;1-38-12-10-22-17-30-31-19-25(22)26(38)15-21-6-9-28(41-2)29(16-21)43-24-7-4-20(5-8-24)14-27-33-23(11-13-39(27)36(37)40)18-32(42-3)34(44-30)35(33)45-31;1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(41-2)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)46(4,39)40)19-33(42-3)35(44-31)36(34)45-32;1-37-12-10-23-17-31-32-19-26(23)27(37)15-22-6-9-29(40-2)30(16-22)42-25-7-4-21(5-8-25)14-28-34-24(11-13-38(28)20-39)18-33(41-3)35(43-31)36(34)44-32/h9-14,23-26,33-34H,6-8,15-22H2,1-5H3,(H,44,53);4-9,16-19,26-27H,10-15H2,1-3H3,(H2,37,40);5-10,17-20,27-28H,11-16H2,1-4H3;4-9,16-20,27-28H,10-15H2,1-3H3/t33-,34-;26-,27-;2*27-,28-/m0000/s1
InChIKeyZPIQMJGBEJSSQH-VMVVKGSYSA-N
XLogP28.29
TPSA320.09 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002572.09
LogP ≤ 528.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide?
The IUPAC name of (8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide (CID 162183431) is (8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide.
What is the SMILES notation for (8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide?
The canonical SMILES for (8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide is CCN(CC)CCCNC(=S)N1CCc2cc(OC)c3c4c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1OC)C[C@H]1c2cc(c(cc2CCN1C)O3)O4.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)[C@H]5C2)CCN1C(N)=O.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)[C@H]5C2)CCN1C=O.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)[C@H]5C2)CCN1S(C)(=O)=O.
What is the InChIKey of (8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide?
The InChIKey is ZPIQMJGBEJSSQH-VMVVKGSYSA-N. The full InChI is InChI=1S/C43H50N4O5S.C36H35N3O6.C36H36N2O7S.C36H34N2O6/c1-6-46(7-2)18-8-17-44-43(53)47-20-16-30-25-39(49-5)41-42-40(30)34(47)21-27-9-12-31(13-10-27)50-36-23-28(11-14-35(36)48-4)22-33-32-26-38(52-42)37(51-41)24-29(32)15-19-45(33)3;1-38-12-10-22-17-30-31-19-25(22)26(38)15-21-6-9-28(41-2)29(16-21)43-24-7-4-20(5-8-24)14-27-33-23(11-13-39(27)36(37)40)18-32(42-3)34(44-30)35(33)45-31;1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(41-2)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)46(4,39)40)19-33(42-3)35(44-31)36(34)45-32;1-37-12-10-23-17-31-32-19-26(23)27(37)15-22-6-9-29(40-2)30(16-22)42-25-7-4-21(5-8-25)14-28-34-24(11-13-38(28)20-39)18-33(41-3)35(43-31)36(34)44-32/h9-14,23-26,33-34H,6-8,15-22H2,1-5H3,(H,44,53);4-9,16-19,26-27H,10-15H2,1-3H3,(H2,37,40);5-10,17-20,27-28H,11-16H2,1-4H3;4-9,16-20,27-28H,10-15H2,1-3H3/t33-,34-;26-,27-;2*27-,28-/m0000/s1.
What are the key properties of (8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide?
(8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide has a molecular weight of 2572.09 g/mol, XLogP of 28.29, 16 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,21S)-N-[3-(diethylamino)propyl]-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbothioamide;(8S,21S)-13,27-dimethoxy-7-methyl-22-methylsulfonyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carbaldehyde;(8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-22-carboxamide is sourced from PubChem (CID 162183431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).