(1S,18E,20R,21R,24S)-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 162948500

About (1S,18E,20R,21R,24S)-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

(1S,18E,20R,21R,24S)-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 162948500) has the molecular formula C49H54N3O5S2- and a molecular weight of 829.12 g/mol. Its IUPAC name is (1S,18E,20R,21R,24S)-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 Name: (1S,18E,20R,21R,24S)-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: 162948500
• Molecular Formula: C49H54N3O5S2-
• Molecular Weight: 829.12 g/mol
• Exact Mass: 828.35
• IUPAC Name: (1S,18E,20R,21R,24S)-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
• SMILES: CCC[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
• InChI: 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/b18-14-,45-37?/t35-,40+,48+,49+/m1/s1
• InChIKey: NYLHINIGMFUGRE-ZPWQLPFBSA-M
• XLogP: 8.81
• TPSA: 154.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.12
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (1S,18E,20R,21R,24S)-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 (1S,18E,20R,21R,24S)-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 162948500) is (1S,18E,20R,21R,24S)-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 (1S,18E,20R,21R,24S)-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 (1S,18E,20R,21R,24S)-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 CCC[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-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-ZPWQLPFBSA-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/b18-14-,45-37?/t35-,40+,48+,49+/m1/s1.

What are the key properties of (1S,18E,20R,21R,24S)-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?

(1S,18E,20R,21R,24S)-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 (1S,18E,20R,21R,24S)-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 162948500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).