tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate

tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate (PubChem CID 58858567) has the molecular formula C45H50N4O11S and a molecular weight of 854.98 g/mol. Its IUPAC name is tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate.

Molecular Properties

Compound Name	tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate
PubChem CID	58858567
Molecular Formula	C45H50N4O11S
Molecular Weight	854.98 g/mol
Exact Mass	854.32
IUPAC Name	tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate
SMILES	C=CCN1[C@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@@H]1c1c3c(c(C)c(O)c12)OCO3
InChI	InChI=1S/C45H50N4O11S/c1-9-12-48-26-14-24-13-21(2)38(55-8)37(51)31(24)34(48)35-41-33-32(40-39(57-20-58-40)22(3)36(33)50)28(49(35)27(26)17-46)18-56-42(52)45(19-61-41)25-16-29(54-7)30(15-23(25)10-11-47-45)59-43(53)60-44(4,5)6/h9,13,15-16,26-28,34-35,41,47,50-51H,1,10-12,14,18-20H2,2-8H3/t26-,27-,28+,34-,35?,41+,45+/m0/s1
InChIKey	BGFBFXRTQBAEFJ-XNVRMHSESA-N
XLogP	5.93
TPSA	181.51 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	5
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.98
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate?

The IUPAC name of tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate (CID 58858567) is tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate.

What is the SMILES notation for tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate?

The canonical SMILES for tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate is C=CCN1[C@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4cc(OC(=O)OC(C)(C)C)c(OC)cc43)C(=O)OC[C@@H]1c1c3c(c(C)c(O)c12)OCO3.

What is the InChIKey of tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate?

The InChIKey is BGFBFXRTQBAEFJ-XNVRMHSESA-N. The full InChI is InChI=1S/C45H50N4O11S/c1-9-12-48-26-14-24-13-21(2)38(55-8)37(51)31(24)34(48)35-41-33-32(40-39(57-20-58-40)22(3)36(33)50)28(49(35)27(26)17-46)18-56-42(52)45(19-61-41)25-16-29(54-7)30(15-23(25)10-11-47-45)59-43(53)60-44(4,5)6/h9,13,15-16,26-28,34-35,41,47,50-51H,1,10-12,14,18-20H2,2-8H3/t26-,27-,28+,34-,35?,41+,45+/m0/s1.

What are the key properties of tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate?

Where does this data come from?

All data for tert-butyl [(1R,3S,11S,12R,14S,26R)-12-cyano-5,22-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] carbonate is sourced from PubChem (CID 58858567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).