[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate

About [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate

[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate (PubChem CID 70645229) has the molecular formula C43H49N3O12S and a molecular weight of 831.94 g/mol. Its IUPAC name is [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate.

Molecular Properties

Compound Name	[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate
PubChem CID	70645229
Molecular Formula	C43H49N3O12S
Molecular Weight	831.94 g/mol
Exact Mass	831.30
IUPAC Name	[(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate
SMILES	CCCC(=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]1O)N3C)OCO5)NCC2
InChI	InChI=1S/C43H49N3O12S/c1-8-9-29(48)58-28-14-22-10-11-44-43(24(22)15-27(28)52-6)17-59-40-32-31(39-38(55-18-56-39)20(3)37(32)57-21(4)47)26(16-54-42(43)51)46-34(40)33-30-23(13-25(41(46)50)45(33)5)12-19(2)36(53-7)35(30)49/h12,14-15,25-26,33-34,40-41,44,49-50H,8-11,13,16-18H2,1-7H3/t25-,26-,33+,34?,40+,41-,43+/m0/s1
InChIKey	USXPZFYUIBYUNL-NAAQSQIFSA-N
XLogP	4.41
TPSA	174.79 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	6
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.94
LogP ≤ 5	4.41
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': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate?

The IUPAC name of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate (CID 70645229) is [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate.

What is the SMILES notation for [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate?

The canonical SMILES for [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate is CCCC(=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]1O)N3C)OCO5)NCC2.

What is the InChIKey of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate?

The InChIKey is USXPZFYUIBYUNL-NAAQSQIFSA-N. The full InChI is InChI=1S/C43H49N3O12S/c1-8-9-29(48)58-28-14-22-10-11-44-43(24(22)15-27(28)52-6)17-59-40-32-31(39-38(55-18-56-39)20(3)37(32)57-21(4)47)26(16-54-42(43)51)46-34(40)33-30-23(13-25(41(46)50)45(33)5)12-19(2)36(53-7)35(30)49/h12,14-15,25-26,33-34,40-41,44,49-50H,8-11,13,16-18H2,1-7H3/t25-,26-,33+,34?,40+,41-,43+/m0/s1.

What are the key properties of [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate?

Where does this data come from?

All data for [(1R,3R,11S,12S,14R,26R)-22-acetyloxy-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] butanoate is sourced from PubChem (CID 70645229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).