tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate

C100H111ClN8O31S2 — CID 160706579

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate (PubChem CID 160706579) has the molecular formula C100H111ClN8O31S2 and a molecular weight of 2020.60 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate.

Molecular Properties

• Compound Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate
• PubChem CID: 160706579
• Molecular Formula: C100H111ClN8O31S2
• Molecular Weight: 2020.60 g/mol
• Exact Mass: 2018.65
• IUPAC Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate
• SMILES: C=CCOC(=O)Cl.C=CCOC(=O)Oc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]1C#N)N3C(=O)OCC=C)OCO5)NCC2.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4
• InChI: InChI=1S/C47H48N4O14S.C39H40N4O10S.C10H18O5.C4H5ClO2/c1-8-12-59-45(55)51-28-15-26-14-22(3)39(58-7)38(53)33(26)36(51)37-43-35-34(42-41(62-21-63-42)23(4)40(35)64-24(5)52)30(50(37)29(28)18-48)19-61-44(54)47(20-66-43)27-17-31(57-6)32(16-25(27)10-11-49-47)65-46(56)60-13-9-2;1-16-8-20-9-22-23(12-40)43-24-13-50-38(47)39(21-11-26(48-4)25(45)10-19(21)6-7-41-39)14-54-37(31(43)30(42-22)27(20)32(46)33(16)49-5)29-28(24)36-35(51-15-52-36)17(2)34(29)53-18(3)44;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-3-7-4(5)6/h8-9,14,16-17,28-30,36-37,43,49,53H,1-2,10-13,15,19-21H2,3-7H3;8,10-11,22-24,30-31,37,41-42,45-46H,6-7,9,13-15H2,1-5H3;1-6H3;2H,1,3H2/t28-,29-,30-,36+,37?,43+,47+;22-,23-,24-,30+,31?,37+,39+;;/m00../s1
• InChIKey: RRHOZAZXFCNJGG-DXCHWGACSA-N
• XLogP: 13.74
• TPSA: 483.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 13
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.60
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate?

The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate (CID 160706579) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate.

What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate?

The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate is C=CCOC(=O)Cl.C=CCOC(=O)Oc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1C3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]1C#N)N3C(=O)OCC=C)OCO5)NCC2.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4.

What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate?

The InChIKey is RRHOZAZXFCNJGG-DXCHWGACSA-N. The full InChI is InChI=1S/C47H48N4O14S.C39H40N4O10S.C10H18O5.C4H5ClO2/c1-8-12-59-45(55)51-28-15-26-14-22(3)39(58-7)38(53)33(26)36(51)37-43-35-34(42-41(62-21-63-42)23(4)40(35)64-24(5)52)30(50(37)29(28)18-48)19-61-44(54)47(20-66-43)27-17-31(57-6)32(16-25(27)10-11-49-47)65-46(56)60-13-9-2;1-16-8-20-9-22-23(12-40)43-24-13-50-38(47)39(21-11-26(48-4)25(45)10-19(21)6-7-41-39)14-54-37(31(43)30(42-22)27(20)32(46)33(16)49-5)29-28(24)36-35(51-15-52-36)17(2)34(29)53-18(3)44;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-3-7-4(5)6/h8-9,14,16-17,28-30,36-37,43,49,53H,1-2,10-13,15,19-21H2,3-7H3;8,10-11,22-24,30-31,37,41-42,45-46H,6-7,9,13-15H2,1-5H3;1-6H3;2H,1,3H2/t28-,29-,30-,36+,37?,43+,47+;22-,23-,24-,30+,31?,37+,39+;;/m00../s1.

What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate?

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate has a molecular weight of 2020.60 g/mol, XLogP of 13.74, 13 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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;prop-2-enyl (1R,3R,11S,12R,14R,26R)-22-acetyloxy-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21-dimethyl-27-oxo-6'-prop-2-enoxycarbonyloxyspiro[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]-30-carboxylate;prop-2-enyl carbonochloridate is sourced from PubChem (CID 160706579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).