30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione

C51H59N3O7S2 — CID 162797588

About 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione

30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione (PubChem CID 162797588) has the molecular formula C51H59N3O7S2 and a molecular weight of 890.18 g/mol. Its IUPAC name is 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione.

Molecular Properties

• Compound Name: 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione
• PubChem CID: 162797588
• Molecular Formula: C51H59N3O7S2
• Molecular Weight: 890.18 g/mol
• Exact Mass: 889.38
• IUPAC Name: 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione
• SMILES: NC(N)c1cc2c3cc1CSSCC14CCC(CCCC(O)CO)C(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC(=O)c3cc[nH]c3CC#C2)(CC1)C4
• InChI: InChI=1S/C51H59N3O7S2/c52-49(53)41-25-34-3-1-6-44-39(15-21-54-44)47(60)27-42-40(34)26-35(41)29-62-63-31-50-17-13-36(4-2-5-38(57)28-55)51(30-50,20-19-50)18-14-37(56)10-7-32-9-12-46(59)48(24-32)61-22-16-33-8-11-45(58)43(42)23-33/h8-9,11-12,14-15,18,21,23-26,36,38,42,49,54-55,57-59H,2,4-7,10,13,16-17,19-20,22,27-31,52-53H2
• InChIKey: BFEDPGQBBIBQIW-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 192.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	890.18
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione?

The IUPAC name of 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione (CID 162797588) is 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione.

What is the SMILES notation for 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione?

The canonical SMILES for 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione is NC(N)c1cc2c3cc1CSSCC14CCC(CCCC(O)CO)C(C=CC(=O)CCc5ccc(O)c(c5)OCCc5ccc(O)c(c5)C3CC(=O)c3cc[nH]c3CC#C2)(CC1)C4.

What is the InChIKey of 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione?

The InChIKey is BFEDPGQBBIBQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59N3O7S2/c52-49(53)41-25-34-3-1-6-44-39(15-21-54-44)47(60)27-42-40(34)26-35(41)29-62-63-31-50-17-13-36(4-2-5-38(57)28-55)51(30-50,20-19-50)18-14-37(56)10-7-32-9-12-46(59)48(24-32)61-22-16-33-8-11-45(58)43(42)23-33/h8-9,11-12,14-15,18,21,23-26,36,38,42,49,54-55,57-59H,2,4-7,10,13,16-17,19-20,22,27-31,52-53H2.

What are the key properties of 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione?

30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione has a molecular weight of 890.18 g/mol, XLogP of 8.32, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(diaminomethyl)-21-(4,5-dihydroxypentyl)-3,11-dihydroxy-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(40),38-dodecaen-33-yne-17,41-dione is sourced from PubChem (CID 162797588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).