[(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

C45H51N5O11S — CID 178025014

About [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

[(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate (PubChem CID 178025014) has the molecular formula C45H51N5O11S and a molecular weight of 869.99 g/mol. Its IUPAC name is [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
• PubChem CID: 178025014
• Molecular Formula: C45H51N5O11S
• Molecular Weight: 869.99 g/mol
• Exact Mass: 869.33
• IUPAC Name: [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
• SMILES: COc1cc2c(cc1CNC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4
• InChI: InChI=1S/C45H51N5O11S/c1-20-11-24-13-27-28(15-46)50-29-17-57-42(53)45(26-14-30(55-7)25(12-23(26)9-10-48-45)16-47-43(54)61-44(4,5)6)18-62-41(35(50)34(49-27)31(24)36(52)37(20)56-8)33-32(29)40-39(58-19-59-40)21(2)38(33)60-22(3)51/h11-12,14,27-29,34-35,41,48-49,52H,9-10,13,16-19H2,1-8H3,(H,47,54)/t27-,28-,29-,34+,35+,41+,45+/m0/s1
• InChIKey: OBCPPWZPNRQZSQ-TVTMZHJMSA-N
• XLogP: 4.96
• TPSA: 199.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.99
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The IUPAC name of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate (CID 178025014) is [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate.

What is the SMILES notation for [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The canonical SMILES for [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate is COc1cc2c(cc1CNC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4.

What is the InChIKey of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

The InChIKey is OBCPPWZPNRQZSQ-TVTMZHJMSA-N. The full InChI is InChI=1S/C45H51N5O11S/c1-20-11-24-13-27-28(15-46)50-29-17-57-42(53)45(26-14-30(55-7)25(12-23(26)9-10-48-45)16-47-43(54)61-44(4,5)6)18-62-41(35(50)34(49-27)31(24)36(52)37(20)56-8)33-32(29)40-39(58-19-59-40)21(2)38(33)60-22(3)51/h11-12,14,27-29,34-35,41,48-49,52H,9-10,13,16-19H2,1-8H3,(H,47,54)/t27-,28-,29-,34+,35+,41+,45+/m0/s1.

What are the key properties of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate?

[(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate has a molecular weight of 869.99 g/mol, XLogP of 4.96, 5 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-6'-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate is sourced from PubChem (CID 178025014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).