3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione

C78H79NO11S4 — CID 163147232

About 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione

3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione (PubChem CID 163147232) has the molecular formula C78H79NO11S4 and a molecular weight of 1334.75 g/mol. Its IUPAC name is 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione.

Molecular Properties

• Compound Name: 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione
• PubChem CID: 163147232
• Molecular Formula: C78H79NO11S4
• Molecular Weight: 1334.75 g/mol
• Exact Mass: 1333.45
• IUPAC Name: 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione
• SMILES: CC(C)Cc1cc2c3c(c1O)Cc1cccc(c1)C1NCC(Cc4cccc(c4)C4C=CC(C4=O)c4ccc(cc4)CC45SSCCCC(O)C6CC(c7c(cc8c9c(ccc4c79)CC(CCCO)C8CCO)-c4c(O)cc7oc-2c(O)c(=O)c7c4O6)C5O)CC1SSC3
• InChI: InChI=1S/C78H79NO11S4/c1-39(2)25-49-32-55-58-38-92-93-64-30-43(37-79-70(64)48-10-4-8-42(28-48)29-54(58)71(49)84)26-41-7-3-9-45(27-41)52-19-18-51(72(52)85)44-15-13-40(14-16-44)36-78-59-20-17-47-31-46(11-5-22-80)50(21-23-81)53-33-56-66(68(59)65(47)53)57(77(78)88)34-62(60(82)12-6-24-91-94-78)89-76-67(56)61(83)35-63-69(76)73(86)74(87)75(55)90-63/h3-4,7-10,13-20,27-28,32-33,35,39,43,46,50-52,57,60,62,64,70,77,79-84,87-88H,5-6,11-12,21-26,29-31,34,36-38H2,1-2H3
• InChIKey: MAVZDPCSGNOGOE-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 210.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1334.75
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione?

The IUPAC name of 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione (CID 163147232) is 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione.

What is the SMILES notation for 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione?

The canonical SMILES for 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione is CC(C)Cc1cc2c3c(c1O)Cc1cccc(c1)C1NCC(Cc4cccc(c4)C4C=CC(C4=O)c4ccc(cc4)CC45SSCCCC(O)C6CC(c7c(cc8c9c(ccc4c79)CC(CCCO)C8CCO)-c4c(O)cc7oc-2c(O)c(=O)c7c4O6)C5O)CC1SSC3.

What is the InChIKey of 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione?

The InChIKey is MAVZDPCSGNOGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H79NO11S4/c1-39(2)25-49-32-55-58-38-92-93-64-30-43(37-79-70(64)48-10-4-8-42(28-48)29-54(58)71(49)84)26-41-7-3-9-45(27-41)52-19-18-51(72(52)85)44-15-13-40(14-16-44)36-78-59-20-17-47-31-46(11-5-22-80)50(21-23-81)53-33-56-66(68(59)65(47)53)57(77(78)88)34-62(60(82)12-6-24-91-94-78)89-76-67(56)61(83)35-63-69(76)73(86)74(87)75(55)90-63/h3-4,7-10,13-20,27-28,32-33,35,39,43,46,50-52,57,60,62,64,70,77,79-84,87-88H,5-6,11-12,21-26,29-31,34,36-38H2,1-2H3.

What are the key properties of 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione?

3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione has a molecular weight of 1334.75 g/mol, XLogP of 14.66, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8,25,58,72-pentahydroxy-13-(2-hydroxyethyl)-14-(3-hydroxypropyl)-59-(2-methylpropyl)-73,76-dioxa-29,30,63,64-tetrathia-49-azahexadecacyclo[45.13.6.25,24.233,36.12,6.112,16.122,31.137,40.141,45.151,55.010,21.019,31.050,65.057,61.09,74.020,75]hexaheptaconta-1(61),2,5,7,9(74),10(21),11,16(75),17,19,33,35,38,41,43,45(68),51,53,55(67),57,59,70-docosaene-4,69-dione is sourced from PubChem (CID 163147232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).