2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione

C67H94N2O13S2 — CID 162831985

About 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione

2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione (PubChem CID 162831985) has the molecular formula C67H94N2O13S2 and a molecular weight of 1199.62 g/mol. Its IUPAC name is 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione.

Molecular Properties

• Compound Name: 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione
• PubChem CID: 162831985
• Molecular Formula: C67H94N2O13S2
• Molecular Weight: 1199.62 g/mol
• Exact Mass: 1198.62
• IUPAC Name: 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione
• SMILES: COCCCC12CCC(CC#CC3CC4(CN5C(=O)C46C(CO)CCCC6CSSC(O)C46CC(O)C(O)(CO)CC4(C)C4CC7C=CCC(O)(C8OC8C(C)C(C)C)C8CCC(O)(C4=CC6=O)C78CCc4cc(O)cc5c4)C(O)C3CN1)C2
• InChI: InChI=1S/C67H94N2O13S2/c1-38(2)39(3)54-56(82-54)65(79)19-8-14-43-26-49-50-28-52(73)64(31-53(74)62(78,37-71)35-59(49,64)4)58(77)84-83-34-45-13-7-12-44(33-70)67(45)57(76)69(46-24-41(25-47(72)27-46)16-21-63(43)51(65)17-22-66(50,63)80)36-61(67)30-42-11-6-10-40-15-20-60(29-40,18-9-23-81-5)68-32-48(42)55(61)75/h8,14,24-25,27-28,38-40,42-45,48-49,51,53-56,58,68,70-72,74-75,77-80H,7,9-10,12-13,15-23,26,29-37H2,1-5H3
• InChIKey: XNPPCXYQFPLGOJ-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 253.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1199.62
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione?

The IUPAC name of 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione (CID 162831985) is 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione.

What is the SMILES notation for 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione?

The canonical SMILES for 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione is COCCCC12CCC(CC#CC3CC4(CN5C(=O)C46C(CO)CCCC6CSSC(O)C46CC(O)C(O)(CO)CC4(C)C4CC7C=CCC(O)(C8OC8C(C)C(C)C)C8CCC(O)(C4=CC6=O)C78CCc4cc(O)cc5c4)C(O)C3CN1)C2.

What is the InChIKey of 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione?

The InChIKey is XNPPCXYQFPLGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H94N2O13S2/c1-38(2)39(3)54-56(82-54)65(79)19-8-14-43-26-49-50-28-52(73)64(31-53(74)62(78,37-71)35-59(49,64)4)58(77)84-83-34-45-13-7-12-44(33-70)67(45)57(76)69(46-24-41(25-47(72)27-46)16-21-63(43)51(65)17-22-66(50,63)80)36-61(67)30-42-11-6-10-40-15-20-60(29-40,18-9-23-81-5)68-32-48(42)55(61)75/h8,14,24-25,27-28,38-40,42-45,48-49,51,53-56,58,68,70-72,74-75,77-80H,7,9-10,12-13,15-23,26,29-37H2,1-5H3.

What are the key properties of 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione?

2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione has a molecular weight of 1199.62 g/mol, XLogP of 6.62, 9 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione is sourced from PubChem (CID 162831985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).