[(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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

C39H44N4O10S — CID 173471035

About [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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

[(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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 (PubChem CID 173471035) has the molecular formula C39H44N4O10S and a molecular weight of 760.87 g/mol. Its IUPAC name is [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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.

Molecular Properties

• Compound Name: [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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
• PubChem CID: 173471035
• Molecular Formula: C39H44N4O10S
• Molecular Weight: 760.87 g/mol
• Exact Mass: 760.28
• IUPAC Name: [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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
• SMILES: COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](CNC1=O)N1C2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C39H44N4O10S/c1-16-9-20-10-22-37(47)43-23-13-40-38(48)39(21-12-25(49-5)24(45)11-19(21)7-8-41-39)14-54-36(30(43)29(42(22)4)26(20)31(46)32(16)50-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)44/h9,11-12,22-23,29-30,36-37,41,45-47H,7-8,10,13-15H2,1-6H3,(H,40,48)/t22-,23+,29+,30?,36-,37+,39-/m1/s1
• InChIKey: NUPMERIQZDSYRS-ZLZFGACYSA-N
• XLogP: 2.99
• TPSA: 171.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.87
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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?

The IUPAC name of [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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 (CID 173471035) is [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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.

What is the SMILES notation for [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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?

The canonical SMILES for [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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 is COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](CNC1=O)N1C2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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?

The InChIKey is NUPMERIQZDSYRS-ZLZFGACYSA-N. The full InChI is InChI=1S/C39H44N4O10S/c1-16-9-20-10-22-37(47)43-23-13-40-38(48)39(21-12-25(49-5)24(45)11-19(21)7-8-41-39)14-54-36(30(43)29(42(22)4)26(20)31(46)32(16)50-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)44/h9,11-12,22-23,29-30,36-37,41,45-47H,7-8,10,13-15H2,1-6H3,(H,40,48)/t22-,23+,29+,30?,36-,37+,39-/m1/s1.

What are the key properties of [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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?

[(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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 has a molecular weight of 760.87 g/mol, XLogP of 2.99, 3 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11R,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19-dioxa-24-thia-13,28,30-triazaheptacyclo[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 is sourced from PubChem (CID 173471035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).