tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate

C45H51N3O14S — CID 10306480

IUPACtert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate
SMILESC=COC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(OC(=O)OC(C)(C)C)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]3O)N1C)OCO2
InChIInChI=1S/C45H51N3O14S/c1-10-56-42(52)61-36-21(3)37-38(59-19-58-37)30-26-17-57-41(51)45(24-16-27(54-8)28(15-22(24)11-12-46-45)60-43(53)62-44(4,5)6)18-63-39(31(30)36)33-32-29-23(13-20(2)35(55-9)34(29)49)14-25(47(32)7)40(50)48(26)33/h10,13,15-16,25-26,32-33,39-40,46,49-50H,1,11-12,14,17-19H2,2-9H3/t25-,26-,32+,33?,39+,40-,45+/m0/s1
InChIKeyLSABOSHJQDPZRM-AAOVVCSLSA-N
MW889.98 g/mol
LogP5.76
Rot. Bonds5

About tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate

tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate (PubChem CID 10306480) has the molecular formula C45H51N3O14S and a molecular weight of 889.98 g/mol. Its IUPAC name is tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate
PubChem CID10306480
Molecular FormulaC45H51N3O14S
Molecular Weight889.98 g/mol
Exact Mass889.31
IUPAC Nametert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate
SMILESC=COC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(OC(=O)OC(C)(C)C)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]3O)N1C)OCO2
InChIInChI=1S/C45H51N3O14S/c1-10-56-42(52)61-36-21(3)37-38(59-19-58-37)30-26-17-57-41(51)45(24-16-27(54-8)28(15-22(24)11-12-46-45)60-43(53)62-44(4,5)6)18-63-39(31(30)36)33-32-29-23(13-20(2)35(55-9)34(29)49)14-25(47(32)7)40(50)48(26)33/h10,13,15-16,25-26,32-33,39-40,46,49-50H,1,11-12,14,17-19H2,2-9H3/t25-,26-,32+,33?,39+,40-,45+/m0/s1
InChIKeyLSABOSHJQDPZRM-AAOVVCSLSA-N
XLogP5.76
TPSA193.25 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.98
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate?
The IUPAC name of tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate (CID 10306480) is tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate.
What is the SMILES notation for tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate?
The canonical SMILES for tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate is C=COC(=O)Oc1c(C)c2c(c3c1[C@H]1SC[C@]4(NCCc5cc(OC(=O)OC(C)(C)C)c(OC)cc54)C(=O)OC[C@@H]3N3C1[C@H]1c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]3O)N1C)OCO2.
What is the InChIKey of tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate?
The InChIKey is LSABOSHJQDPZRM-AAOVVCSLSA-N. The full InChI is InChI=1S/C45H51N3O14S/c1-10-56-42(52)61-36-21(3)37-38(59-19-58-37)30-26-17-57-41(51)45(24-16-27(54-8)28(15-22(24)11-12-46-45)60-43(53)62-44(4,5)6)18-63-39(31(30)36)33-32-29-23(13-20(2)35(55-9)34(29)49)14-25(47(32)7)40(50)48(26)33/h10,13,15-16,25-26,32-33,39-40,46,49-50H,1,11-12,14,17-19H2,2-9H3/t25-,26-,32+,33?,39+,40-,45+/m0/s1.
What are the key properties of tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate?
tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate has a molecular weight of 889.98 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1R,3R,11S,12S,14R,26R)-22-ethenoxycarbonyloxy-5,12-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]-6'-yl] carbonate is sourced from PubChem (CID 10306480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).