30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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

C49H54N3O5S2- — CID 162948499

IUPAC30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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
SMILESCCCC1CCC23CCC1(C=CC(=O)CCc1ccc(O)c(c1)OCCc1ccc(O)c(c1)C1CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc41)CSSC2)C3
InChIInChI=1S/C49H55N3O5S2/c1-2-4-35-13-17-48-19-20-49(35,29-48)18-14-36(53)10-7-31-9-12-44(55)46(24-31)57-22-16-32-8-11-43(54)41(23-32)40-27-45(56)37-15-21-52-42(37)6-3-5-33-25-39(47(50)51)34(26-38(33)40)28-58-59-30-48/h8-9,11-12,14-15,18,21,23-26,35,40,47,54-56H,2,4,6-7,10,13,16-17,19-20,22,27-30,50-51H2,1H3/p-1
InChIKeyNYLHINIGMFUGRE-UHFFFAOYSA-M
MW829.12 g/mol
LogP8.81
Rot. Bonds3

About 30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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

30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 162948499) has the molecular formula C49H54N3O5S2- and a molecular weight of 829.12 g/mol. Its IUPAC name is 30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 Name30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 CID162948499
Molecular FormulaC49H54N3O5S2-
Molecular Weight829.12 g/mol
Exact Mass828.35
IUPAC Name30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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
SMILESCCCC1CCC23CCC1(C=CC(=O)CCc1ccc(O)c(c1)OCCc1ccc(O)c(c1)C1CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc41)CSSC2)C3
InChIInChI=1S/C49H55N3O5S2/c1-2-4-35-13-17-48-19-20-49(35,29-48)18-14-36(53)10-7-31-9-12-44(55)46(24-31)57-22-16-32-8-11-43(54)41(23-32)40-27-45(56)37-15-21-52-42(37)6-3-5-33-25-39(47(50)51)34(26-38(33)40)28-58-59-30-48/h8-9,11-12,14-15,18,21,23-26,35,40,47,54-56H,2,4,6-7,10,13,16-17,19-20,22,27-30,50-51H2,1H3/p-1
InChIKeyNYLHINIGMFUGRE-UHFFFAOYSA-M
XLogP8.81
TPSA154.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.12
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 162948499) is 30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 CCCC1CCC23CCC1(C=CC(=O)CCc1ccc(O)c(c1)OCCc1ccc(O)c(c1)C1CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)c(cc41)CSSC2)C3.
What is the InChIKey of 30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 NYLHINIGMFUGRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H55N3O5S2/c1-2-4-35-13-17-48-19-20-49(35,29-48)18-14-36(53)10-7-31-9-12-44(55)46(24-31)57-22-16-32-8-11-43(54)41(23-32)40-27-45(56)37-15-21-52-42(37)6-3-5-33-25-39(47(50)51)34(26-38(33)40)28-58-59-30-48/h8-9,11-12,14-15,18,21,23-26,35,40,47,54-56H,2,4,6-7,10,13,16-17,19-20,22,27-30,50-51H2,1H3/p-1.
What are the key properties of 30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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?
30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 829.12 g/mol, XLogP of 8.81, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 30-(diaminomethyl)-3,11-dihydroxy-17-oxo-21-propyl-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 162948499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).