[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate

C46H51ClN4O12S — CID 88871555

IUPAC[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate
SMILESCOc1cc2c(cc1OC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(OC(=O)CCCl)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4
InChIInChI=1S/C46H51ClN4O12S/c1-21-13-24-14-26-27(17-48)51-28-18-58-43(54)46(25-16-29(56-7)30(15-23(25)10-12-49-46)61-44(55)63-45(3,4)5)19-64-42(36(51)35(50(26)6)32(24)37(53)38(21)57-8)34-33(28)41-40(59-20-60-41)22(2)39(34)62-31(52)9-11-47/h13,15-16,26-28,35-36,42,49,53H,9-12,14,18-20H2,1-8H3/t26-,27-,28-,35+,36?,42+,46+/m0/s1
InChIKeyLDSCRYJYWATDQQ-GMJXXQIVSA-N
MW919.45 g/mol
LogP6.20
Rot. Bonds6

About [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate

[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate (PubChem CID 88871555) has the molecular formula C46H51ClN4O12S and a molecular weight of 919.45 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate.

Molecular Properties

Compound Name[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate
PubChem CID88871555
Molecular FormulaC46H51ClN4O12S
Molecular Weight919.45 g/mol
Exact Mass918.29
IUPAC Name[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate
SMILESCOc1cc2c(cc1OC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(OC(=O)CCCl)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4
InChIInChI=1S/C46H51ClN4O12S/c1-21-13-24-14-26-27(17-48)51-28-18-58-43(54)46(25-16-29(56-7)30(15-23(25)10-12-49-46)61-44(55)63-45(3,4)5)19-64-42(36(51)35(50(26)6)32(24)37(53)38(21)57-8)34-33(28)41-40(59-20-60-41)22(2)39(34)62-31(52)9-11-47/h13,15-16,26-28,35-36,42,49,53H,9-12,14,18-20H2,1-8H3/t26-,27-,28-,35+,36?,42+,46+/m0/s1
InChIKeyLDSCRYJYWATDQQ-GMJXXQIVSA-N
XLogP6.20
TPSA187.58 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.45
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate?
The IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate (CID 88871555) is [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate.
What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate?
The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate is COc1cc2c(cc1OC(=O)OC(C)(C)C)CCN[C@]21CS[C@@H]2c3c(OC(=O)CCCl)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.
What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate?
The InChIKey is LDSCRYJYWATDQQ-GMJXXQIVSA-N. The full InChI is InChI=1S/C46H51ClN4O12S/c1-21-13-24-14-26-27(17-48)51-28-18-58-43(54)46(25-16-29(56-7)30(15-23(25)10-12-49-46)61-44(55)63-45(3,4)5)19-64-42(36(51)35(50(26)6)32(24)37(53)38(21)57-8)34-33(28)41-40(59-20-60-41)22(2)39(34)62-31(52)9-11-47/h13,15-16,26-28,35-36,42,49,53H,9-12,14,18-20H2,1-8H3/t26-,27-,28-,35+,36?,42+,46+/m0/s1.
What are the key properties of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate?
[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate has a molecular weight of 919.45 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-6'-[(2-methylpropan-2-yl)oxycarbonyloxy]-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] 3-chloropropanoate is sourced from PubChem (CID 88871555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).