[(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate

C75H75NO11S2 — CID 162907101

About [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate

[(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate (PubChem CID 162907101) has the molecular formula C75H75NO11S2 and a molecular weight of 1230.55 g/mol. Its IUPAC name is [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate.

Molecular Properties

• Compound Name: [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate
• PubChem CID: 162907101
• Molecular Formula: C75H75NO11S2
• Molecular Weight: 1230.55 g/mol
• Exact Mass: 1229.48
• IUPAC Name: [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate
• SMILES: COc1cc2c(cc1O)[C@@H]1C[C@H](O)[C@@H]3Cc4cc(O)c5cc4[C@H]4C[C@H](C[C@H](OC(C)=O)[C@@H](C2)[C@@]1(/C=C\c1ccccc1)[C@@H]34)OC(=O)[C@]12C[C@H](C#C[C@H](Cc3ccccc3)CNCc3cccc(c3)-c3cc(O)cc4ccc1cc34)C[C@@H](CSS[C@H](O)CO5)C2
• InChI: InChI=1S/C75H75NO11S2/c1-43(77)86-68-33-56-32-61-59-35-70(66(80)28-52(59)26-62-65(79)36-63-60-34-67(81)69(84-2)29-53(60)27-64(68)75(63,72(61)62)21-20-44-10-5-3-6-11-44)85-41-71(82)89-88-42-49-23-46-16-17-48(22-45-12-7-4-8-13-45)40-76-39-47-14-9-15-50(24-47)58-31-55(78)25-51-18-19-54(30-57(51)58)74(37-46,38-49)73(83)87-56/h3-15,18-21,24-25,28-31,34-35,46,48-49,56,61-65,68,71-72,76,78-82H,22-23,26-27,32-33,36-42H2,1-2H3/b21-20-/t46-,48-,49-,56-,61-,62+,63+,64-,65+,68+,71+,72-,74+,75+/m1/s1
• InChIKey: QRGDWIGJLRJVAZ-FPMOYMQPSA-N
• XLogP: 12.97
• TPSA: 184.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1230.55
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate?

The IUPAC name of [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate (CID 162907101) is [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate.

What is the SMILES notation for [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate?

The canonical SMILES for [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate is COc1cc2c(cc1O)[C@@H]1C[C@H](O)[C@@H]3Cc4cc(O)c5cc4[C@H]4C[C@H](C[C@H](OC(C)=O)[C@@H](C2)[C@@]1(/C=C\c1ccccc1)[C@@H]34)OC(=O)[C@]12C[C@H](C#C[C@H](Cc3ccccc3)CNCc3cccc(c3)-c3cc(O)cc4ccc1cc34)C[C@@H](CSS[C@H](O)CO5)C2.

What is the InChIKey of [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate?

The InChIKey is QRGDWIGJLRJVAZ-FPMOYMQPSA-N. The full InChI is InChI=1S/C75H75NO11S2/c1-43(77)86-68-33-56-32-61-59-35-70(66(80)28-52(59)26-62-65(79)36-63-60-34-67(81)69(84-2)29-53(60)27-64(68)75(63,72(61)62)21-20-44-10-5-3-6-11-44)85-41-71(82)89-88-42-49-23-46-16-17-48(22-45-12-7-4-8-13-45)40-76-39-47-14-9-15-50(24-47)58-31-55(78)25-51-18-19-54(30-57(51)58)74(37-46,38-49)73(83)87-56/h3-15,18-21,24-25,28-31,34-35,46,48-49,56,61-65,68,71-72,76,78-82H,22-23,26-27,32-33,36-42H2,1-2H3/b21-20-/t46-,48-,49-,56-,61-,62+,63+,64-,65+,68+,71+,72-,74+,75+/m1/s1.

What are the key properties of [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate?

[(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate has a molecular weight of 1230.55 g/mol, XLogP of 12.97, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,6S,23S,26R,28R,32R,40S,41R,43S,51S,52R,53S,56R)-23-benzyl-12,32,36,41,46-pentahydroxy-47-methoxy-5-oxo-52-[(E)-2-phenylethenyl]-4,34-dioxa-30,31-dithia-21-azadodecacyclo[33.18.2.23,51.27,10.16,26.16,28.115,19.09,14.038,54.040,53.043,52.044,49]dohexaconta-7,9(14),10,12,15,17,19(60),35,37,44,46,48,54,61-tetradecaen-24-yn-56-yl] acetate is sourced from PubChem (CID 162907101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).