(1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate

C51H59N4O5S2- — CID 162795150

IUPAC(1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate
SMILESCNCCCC[C@@H]1CC[C@@]23CC[C@@]1(/C=C\C(=O)CCc1ccc(O)c(c1)OCCc1ccc(O)c(c1)[C@H]1CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc41)CSSC2)C3
InChIInChI=1S/C51H60N4O5S2/c1-54-22-3-2-6-37-14-18-50-20-21-51(37,31-50)19-15-38(56)11-8-33-10-13-46(58)48(26-33)60-24-17-34-9-12-45(57)43(25-34)42-29-47(59)39-16-23-55-44(39)7-4-5-35-27-41(49(52)53)36(28-40(35)42)30-61-62-32-50/h9-10,12-13,15-16,19,23,25-28,37,42,49,54,57-59H,2-3,6-8,11,14,17-18,20-22,24,29-32,52-53H2,1H3/p-1/b19-15-,47-39?/t37-,42+,50+,51+/m1/s1
InChIKeyILNWORYXNOYBRX-BPAGTTNUSA-M
MW872.19 g/mol
LogP8.40
Rot. Bonds6

About (1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate

(1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate (PubChem CID 162795150) has the molecular formula C51H59N4O5S2- and a molecular weight of 872.19 g/mol. Its IUPAC name is (1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate.

Molecular Properties

Compound Name(1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate
PubChem CID162795150
Molecular FormulaC51H59N4O5S2-
Molecular Weight872.19 g/mol
Exact Mass871.39
IUPAC Name(1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate
SMILESCNCCCC[C@@H]1CC[C@@]23CC[C@@]1(/C=C\C(=O)CCc1ccc(O)c(c1)OCCc1ccc(O)c(c1)[C@H]1CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc41)CSSC2)C3
InChIInChI=1S/C51H60N4O5S2/c1-54-22-3-2-6-37-14-18-50-20-21-51(37,31-50)19-15-38(56)11-8-33-10-13-46(58)48(26-33)60-24-17-34-9-12-45(57)43(25-34)42-29-47(59)39-16-23-55-44(39)7-4-5-35-27-41(49(52)53)36(28-40(35)42)30-61-62-32-50/h9-10,12-13,15-16,19,23,25-28,37,42,49,54,57-59H,2-3,6-8,11,14,17-18,20-22,24,29-32,52-53H2,1H3/p-1/b19-15-,47-39?/t37-,42+,50+,51+/m1/s1
InChIKeyILNWORYXNOYBRX-BPAGTTNUSA-M
XLogP8.40
TPSA166.25 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.19
LogP ≤ 58.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate?
The IUPAC name of (1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate (CID 162795150) is (1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate.
What is the SMILES notation for (1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate?
The canonical SMILES for (1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate is CNCCCC[C@@H]1CC[C@@]23CC[C@@]1(/C=C\C(=O)CCc1ccc(O)c(c1)OCCc1ccc(O)c(c1)[C@H]1CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc41)CSSC2)C3.
What is the InChIKey of (1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate?
The InChIKey is ILNWORYXNOYBRX-BPAGTTNUSA-M. The full InChI is InChI=1S/C51H60N4O5S2/c1-54-22-3-2-6-37-14-18-50-20-21-51(37,31-50)19-15-38(56)11-8-33-10-13-46(58)48(26-33)60-24-17-34-9-12-45(57)43(25-34)42-29-47(59)39-16-23-55-44(39)7-4-5-35-27-41(49(52)53)36(28-40(35)42)30-61-62-32-50/h9-10,12-13,15-16,19,23,25-28,37,42,49,54,57-59H,2-3,6-8,11,14,17-18,20-22,24,29-32,52-53H2,1H3/p-1/b19-15-,47-39?/t37-,42+,50+,51+/m1/s1.
What are the key properties of (1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate?
(1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate has a molecular weight of 872.19 g/mol, XLogP of 8.40, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18E,20R,21R,24S)-30-(diaminomethyl)-3,11-dihydroxy-21-[4-(methylamino)butyl]-17-oxo-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36,38,40-tridecaen-33-yn-41-olate is sourced from PubChem (CID 162795150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).