[(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate

C62H61N5O13S2 — CID 163921910

About [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate

[(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 163921910) has the molecular formula C62H61N5O13S2 and a molecular weight of 1148.33 g/mol. Its IUPAC name is [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate
• PubChem CID: 163921910
• Molecular Formula: C62H61N5O13S2
• Molecular Weight: 1148.33 g/mol
• Exact Mass: 1147.37
• IUPAC Name: [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate
• SMILES: C=CCOC(=O)NC(CSCC1c2ccccc2-c2ccccc21)C(=O)Oc1cc2c(cc1OC)C1(CSC3c4c(OC(C)=O)c(C)c5c(c4C4(CC4OC1=O)N1C(C#N)C4Cc6cc(C)c(OC)c(O)c6C(C31)N4C)OCO5)NCC2
• InChI: InChI=1S/C62H61N5O13S2/c1-8-19-75-60(72)65-41(27-81-26-39-37-15-11-9-13-35(37)36-14-10-12-16-38(36)39)58(70)79-45-22-33-17-18-64-61(40(33)23-44(45)73-6)28-82-57-48-49(56-55(76-29-77-56)31(3)54(48)78-32(4)68)62(24-46(62)80-59(61)71)67-43(25-63)42-21-34-20-30(2)53(74-7)52(69)47(34)50(51(57)67)66(42)5/h8-16,20,22-23,39,41-43,46,50-51,57,64,69H,1,17-19,21,24,26-29H2,2-7H3,(H,65,72)
• InChIKey: RBCRWDMONCCCPF-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 216.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.33
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate?

The IUPAC name of [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate (CID 163921910) is [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate.

What is the SMILES notation for [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate?

The canonical SMILES for [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)NC(CSCC1c2ccccc2-c2ccccc21)C(=O)Oc1cc2c(cc1OC)C1(CSC3c4c(OC(C)=O)c(C)c5c(c4C4(CC4OC1=O)N1C(C#N)C4Cc6cc(C)c(OC)c(O)c6C(C31)N4C)OCO5)NCC2.

What is the InChIKey of [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate?

The InChIKey is RBCRWDMONCCCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61N5O13S2/c1-8-19-75-60(72)65-41(27-81-26-39-37-15-11-9-13-35(37)36-14-10-12-16-38(36)39)58(70)79-45-22-33-17-18-64-61(40(33)23-44(45)73-6)28-82-57-48-49(56-55(76-29-77-56)31(3)54(48)78-32(4)68)62(24-46(62)80-59(61)71)67-43(25-63)42-21-34-20-30(2)53(74-7)52(69)47(34)50(51(57)67)66(42)5/h8-16,20,22-23,39,41-43,46,50-51,57,64,69H,1,17-19,21,24,26-29H2,2-7H3,(H,65,72).

What are the key properties of [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate?

[(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 1148.33 g/mol, XLogP of 7.94, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,12R,14R,25R,28R)-16-acetyloxy-3-cyano-10-hydroxy-7',9-dimethoxy-8,17,31-trimethyl-27-oxospiro[19,21,26-trioxa-30-thia-2,31-diazaoctacyclo[12.9.7.14,12.01,25.02,13.06,11.015,23.018,22]hentriaconta-6(11),7,9,15,17,22-hexaene-28,1'-3,4-dihydro-2H-isoquinoline]-6'-yl] 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 163921910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).