[(1R,3R,11R,12R,14R,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] octanoate

About [(1R,3R,11R,12R,14R,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] octanoate

[(1R,3R,11R,12R,14R,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] octanoate (PubChem CID 70641535) has the molecular formula C46H54N4O10S and a molecular weight of 855.02 g/mol. Its IUPAC name is [(1R,3R,11R,12R,14R,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] octanoate.

Molecular Properties

Compound Name	[(1R,3R,11R,12R,14R,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] octanoate
PubChem CID	70641535
Molecular Formula	C46H54N4O10S
Molecular Weight	855.02 g/mol
Exact Mass	854.36
IUPAC Name	[(1R,3R,11R,12R,14R,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] octanoate
SMILES	CCCCCCCC(=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/C46H54N4O10S/c1-7-8-9-10-11-12-33(52)60-41-24(3)42-43(59-22-58-42)35-30-20-57-45(54)46(27-18-32(55-5)31(51)17-25(27)13-14-48-46)21-61-44(36(35)41)38-37-34-26(15-23(2)40(56-6)39(34)53)16-28(49(37)4)29(19-47)50(30)38/h15,17-18,28-30,37-38,44,48,51,53H,7-14,16,20-22H2,1-6H3/t28-,29+,30+,37-,38?,44-,46-/m1/s1
InChIKey	VCZBLMNJZDPENF-LNAVQRMUSA-N
XLogP	6.33
TPSA	172.28 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	9
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.02
LogP ≤ 5	6.33
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11R,12R,14R,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] octanoate?

The IUPAC name of [(1R,3R,11R,12R,14R,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] octanoate (CID 70641535) is [(1R,3R,11R,12R,14R,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] octanoate.

What is the SMILES notation for [(1R,3R,11R,12R,14R,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] octanoate?

The canonical SMILES for [(1R,3R,11R,12R,14R,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] octanoate is CCCCCCCC(=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,11R,12R,14R,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] octanoate?

The InChIKey is VCZBLMNJZDPENF-LNAVQRMUSA-N. The full InChI is InChI=1S/C46H54N4O10S/c1-7-8-9-10-11-12-33(52)60-41-24(3)42-43(59-22-58-42)35-30-20-57-45(54)46(27-18-32(55-5)31(51)17-25(27)13-14-48-46)21-61-44(36(35)41)38-37-34-26(15-23(2)40(56-6)39(34)53)16-28(49(37)4)29(19-47)50(30)38/h15,17-18,28-30,37-38,44,48,51,53H,7-14,16,20-22H2,1-6H3/t28-,29+,30+,37-,38?,44-,46-/m1/s1.

What are the key properties of [(1R,3R,11R,12R,14R,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] octanoate?

Where does this data come from?

All data for [(1R,3R,11R,12R,14R,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] octanoate is sourced from PubChem (CID 70641535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).