[(1R,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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

C42H46N4O10S — CID 70641474

About [(1R,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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 70641474) has the molecular formula C42H46N4O10S and a molecular weight of 798.91 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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: 70641474
• Molecular Formula: C42H46N4O10S
• Molecular Weight: 798.91 g/mol
• Exact Mass: 798.29
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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: CCC1Cc2cc(O)c(OC)cc2[C@@]2(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC2=O)N2C3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]2C#N)N3C)OCO5)N1
• InChI: InChI=1S/C42H46N4O10S/c1-8-23-10-21-12-28(48)29(51-6)13-24(21)42(44-23)16-57-40-32-31(39-38(54-17-55-39)19(3)37(32)56-20(4)47)27(15-53-41(42)50)46-26(14-43)25-11-22-9-18(2)36(52-7)35(49)30(22)33(34(40)46)45(25)5/h9,12-13,23,25-27,33-34,40,44,48-49H,8,10-11,15-17H2,1-7H3/t23?,25-,26-,27-,33+,34?,40+,42+/m0/s1
• InChIKey: UNSAMVYBLXUFAN-AEGBJWKMSA-N
• XLogP: 4.77
• TPSA: 172.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.91
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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 70641474) is [(1R,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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 CCC1Cc2cc(O)c(OC)cc2[C@@]2(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC2=O)N2C3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]2C#N)N3C)OCO5)N1.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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 UNSAMVYBLXUFAN-AEGBJWKMSA-N. The full InChI is InChI=1S/C42H46N4O10S/c1-8-23-10-21-12-28(48)29(51-6)13-24(21)42(44-23)16-57-40-32-31(39-38(54-17-55-39)19(3)37(32)56-20(4)47)27(15-53-41(42)50)46-26(14-43)25-11-22-9-18(2)36(52-7)35(49)30(22)33(34(40)46)45(25)5/h9,12-13,23,25-27,33-34,40,44,48-49H,8,10-11,15-17H2,1-7H3/t23?,25-,26-,27-,33+,34?,40+,42+/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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 798.91 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-12-cyano-3'-ethyl-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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 70641474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).