[(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate

C42H46N4O10S — CID 22871094

About [(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate

[(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate (PubChem CID 22871094) has the molecular formula C42H46N4O10S and a molecular weight of 798.91 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate
• PubChem CID: 22871094
• Molecular Formula: C42H46N4O10S
• Molecular Weight: 798.91 g/mol
• Exact Mass: 798.29
• IUPAC Name: [(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate
• SMILES: CCCC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]3C#N)N1C)OCO2
• InChI: InChI=1S/C42H46N4O10S/c1-7-8-29(48)56-37-20(3)38-39(55-18-54-38)31-26-16-53-41(50)42(23-14-28(51-5)27(47)13-21(23)9-10-44-42)17-57-40(32(31)37)34-33-30-22(11-19(2)36(52-6)35(30)49)12-24(45(33)4)25(15-43)46(26)34/h11,13-14,24-26,33-34,40,44,47,49H,7-10,12,16-18H2,1-6H3/t24-,25-,26+,33+,34?,40+,42+/m0/s1
• InChIKey: KGEIYMYCIXSYTD-XQNRGRAPSA-N
• XLogP: 4.77
• TPSA: 172.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• 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,14S,26R)-12-cyano-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] butanoate?

The IUPAC name of [(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate (CID 22871094) is [(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate.

What is the SMILES notation for [(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate?

The canonical SMILES for [(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate is CCCC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(O)c(OC)cc54)C(=O)OC[C@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]3C#N)N1C)OCO2.

What is the InChIKey of [(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate?

The InChIKey is KGEIYMYCIXSYTD-XQNRGRAPSA-N. The full InChI is InChI=1S/C42H46N4O10S/c1-7-8-29(48)56-37-20(3)38-39(55-18-54-38)31-26-16-53-41(50)42(23-14-28(51-5)27(47)13-21(23)9-10-44-42)17-57-40(32(31)37)34-33-30-22(11-19(2)36(52-6)35(30)49)12-24(45(33)4)25(15-43)46(26)34/h11,13-14,24-26,33-34,40,44,47,49H,7-10,12,16-18H2,1-6H3/t24-,25-,26+,33+,34?,40+,42+/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate?

[(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate has a molecular weight of 798.91 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14S,26R)-12-cyano-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] butanoate is sourced from PubChem (CID 22871094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).