9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one

C74H81NO10S6 — CID 163134362

About 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one

9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one (PubChem CID 163134362) has the molecular formula C74H81NO10S6 and a molecular weight of 1336.86 g/mol. Its IUPAC name is 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one.

Molecular Properties

• Compound Name: 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one
• PubChem CID: 163134362
• Molecular Formula: C74H81NO10S6
• Molecular Weight: 1336.86 g/mol
• Exact Mass: 1335.42
• IUPAC Name: 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one
• SMILES: CC(C)Cc1cc2c3c(c1O)Cc1cccc(c1)C1NC4CSSCC5CC(O)(CCC5Cc5ccc(cc5)CC4CC1SSC3)CCC1Cc3ccc4c5c6c(cc(c35)C1CCO)-c1c(O)cc3oc-2c(O)c(=O)c3c1OC1CC6C(O)C4SSCCCC1O
• InChI: InChI=1S/C74H81NO10S6/c1-36(2)21-45-27-51-54-34-89-90-60-28-44-23-38-10-8-37(9-11-38)22-40-14-17-74(83,32-46(40)33-87-88-35-55(44)75-66(60)43-6-3-5-39(24-43)25-50(54)67(45)79)18-15-41-26-42-12-13-48-64-61(42)49(47(41)16-19-76)29-52-62(64)53-30-58(56(77)7-4-20-86-91-73(48)68(53)80)84-72-63(52)57(78)31-59-65(72)69(81)70(82)71(51)85-59/h3,5-6,8-13,24,27,29,31,36,40-41,44,46-47,53,55-56,58,60,66,68,73,75-80,82-83H,4,7,14-23,25-26,28,30,32-35H2,1-2H3
• InChIKey: HJGZSMKUIOUIAL-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 193.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 4
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1336.86
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one?

The IUPAC name of 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one (CID 163134362) is 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one.

What is the SMILES notation for 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one?

The canonical SMILES for 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one is CC(C)Cc1cc2c3c(c1O)Cc1cccc(c1)C1NC4CSSCC5CC(O)(CCC5Cc5ccc(cc5)CC4CC1SSC3)CCC1Cc3ccc4c5c6c(cc(c35)C1CCO)-c1c(O)cc3oc-2c(O)c(=O)c3c1OC1CC6C(O)C4SSCCCC1O.

What is the InChIKey of 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one?

The InChIKey is HJGZSMKUIOUIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H81NO10S6/c1-36(2)21-45-27-51-54-34-89-90-60-28-44-23-38-10-8-37(9-11-38)22-40-14-17-74(83,32-46(40)33-87-88-35-55(44)75-66(60)43-6-3-5-39(24-43)25-50(54)67(45)79)18-15-41-26-42-12-13-48-64-61(42)49(47(41)16-19-76)29-52-62(64)53-30-58(56(77)7-4-20-86-91-73(48)68(53)80)84-72-63(52)57(78)31-59-65(72)69(81)70(82)71(51)85-59/h3,5-6,8-13,24,27,29,31,36,40-41,44,46-47,53,55-56,58,60,66,68,73,75-80,82-83H,4,7,14-23,25-26,28,30,32-35H2,1-2H3.

What are the key properties of 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one?

9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one has a molecular weight of 1336.86 g/mol, XLogP of 15.42, 4 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14,19,24,31,47-hexahydroxy-74-(2-hydroxyethyl)-10-(2-methylpropyl)-22,76-dioxa-28,29,63,64,68,69-hexathia-60-azahexadecacyclo[45.12.8.48,59.252,55.12,6.113,17.123,32.136,44.016,21.020,34.030,39.033,38.037,42.050,66.057,61.012,71]heptaheptaconta-2,4,6(77),8,10,12(71),13,16,18,20,33,35,37(42),38,40,52,54,72-octadecaen-15-one is sourced from PubChem (CID 163134362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).