(12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one

C68H79NO10S6 — CID 163161366

About (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one

(12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one (PubChem CID 163161366) has the molecular formula C68H79NO10S6 and a molecular weight of 1262.78 g/mol. Its IUPAC name is (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one.

Molecular Properties

• Compound Name: (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one
• PubChem CID: 163161366
• Molecular Formula: C68H79NO10S6
• Molecular Weight: 1262.78 g/mol
• Exact Mass: 1261.40
• IUPAC Name: (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one
• SMILES: CC[C@H]1C[C@@H]2SSCc3c4cc(CC(C)C)c(O)c3Cc3cccc(c3)[C@@H]2N[C@H]1CSSC[C@@H]1CCC[C@](O)(CC[C@@H]2Cc3ccc5c6c7c(cc(c36)[C@@H]2CCO)-c2c(O)cc3oc-4c(O)c(=O)c3c2O[C@H]2C[C@H]7[C@H](O)[C@H]5SSCCC[C@@H]2O)C1
• InChI: InChI=1S/C68H79NO10S6/c1-4-36-25-54-60-39-10-5-8-34(21-39)22-44-48(31-83-84-54)45(24-40(61(44)73)20-33(2)3)65-64(76)63(75)59-53(79-65)28-51(72)57-46-26-43-41(15-18-70)37(14-17-68(77)16-6-9-35(29-68)30-81-82-32-49(36)69-60)23-38-12-13-42-58(55(38)43)56(46)47-27-52(78-66(57)59)50(71)11-7-19-80-85-67(42)62(47)74/h5,8,10,12-13,21,24,26,28,33,35-37,41,47,49-50,52,54,60,62,67,69-74,76-77H,4,6-7,9,11,14-20,22-23,25,27,29-32H2,1-3H3/t35-,36+,37-,41-,47-,49+,50+,52+,54+,60+,62+,67+,68+/m1/s1
• InChIKey: RDDSXVGMLWOOAC-YYAHVVFTSA-N
• XLogP: 14.80
• TPSA: 193.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1262.78
LogP ≤ 5	14.80
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 (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one?

The IUPAC name of (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one (CID 163161366) is (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one.

What is the SMILES notation for (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one?

The canonical SMILES for (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one is CC[C@H]1C[C@@H]2SSCc3c4cc(CC(C)C)c(O)c3Cc3cccc(c3)[C@@H]2N[C@H]1CSSC[C@@H]1CCC[C@](O)(CC[C@@H]2Cc3ccc5c6c7c(cc(c36)[C@@H]2CCO)-c2c(O)cc3oc-4c(O)c(=O)c3c2O[C@H]2C[C@H]7[C@H](O)[C@H]5SSCCC[C@@H]2O)C1.

What is the InChIKey of (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one?

The InChIKey is RDDSXVGMLWOOAC-YYAHVVFTSA-N. The full InChI is InChI=1S/C68H79NO10S6/c1-4-36-25-54-60-39-10-5-8-34(21-39)22-44-48(31-83-84-54)45(24-40(61(44)73)20-33(2)3)65-64(76)63(75)59-53(79-65)28-51(72)57-46-26-43-41(15-18-70)37(14-17-68(77)16-6-9-35(29-68)30-81-82-32-49(36)69-60)23-38-12-13-42-58(55(38)43)56(46)47-27-52(78-66(57)59)50(71)11-7-19-80-85-67(42)62(47)74/h5,8,10,12-13,21,24,26,28,33,35-37,41,47,49-50,52,54,60,62,67,69-74,76-77H,4,6-7,9,11,14-20,22-23,25,27,29-32H2,1-3H3/t35-,36+,37-,41-,47-,49+,50+,52+,54+,60+,62+,67+,68+/m1/s1.

What are the key properties of (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one?

(12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one has a molecular weight of 1262.78 g/mol, XLogP of 14.80, 5 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,13S,19S,20R,21S,33S,36S,40S,45R,46R,48S,49R,67R)-46-ethyl-3,8,13,20,36,57-hexahydroxy-67-(2-hydroxyethyl)-58-(2-methylpropyl)-11,69-dioxa-17,18,42,43,62,63-hexathia-65-azatetradecacyclo[46.11.4.12,6.112,21.125,33.136,40.145,49.150,54.05,10.09,23.019,28.022,27.026,31.056,60]nonahexaconta-1(60),2,5,7,9,22,24,26(31),27,29,50,52,54(64),56,58-pentadecaen-4-one is sourced from PubChem (CID 163161366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).