[6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate

C54H64N5O18PS3 — CID 163939264

About [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate

[6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate (PubChem CID 163939264) has the molecular formula C54H64N5O18PS3 and a molecular weight of 1198.30 g/mol. Its IUPAC name is [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate.

Molecular Properties

• Compound Name: [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate
• PubChem CID: 163939264
• Molecular Formula: C54H64N5O18PS3
• Molecular Weight: 1198.30 g/mol
• Exact Mass: 1197.31
• IUPAC Name: [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate
• SMILES: COc1cc2c(cc1OCc1ccc(SSCC(N)C(=O)NCCOP(=O)(O)O)c(COCC=O)c1)CCNC21CSC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C(O)C3Cc5cc(C)c(OC)c(O)c5C(C21)N3C)OCO4
• InChI: InChI=1S/C54H64N5O18PS3/c1-26-15-31-17-35-52(64)59-36-22-73-53(65)54(24-79-50(44(59)43(58(35)4)40(31)45(62)46(26)70-6)42-41(36)49-48(74-25-75-49)27(2)47(42)77-28(3)61)33-19-37(69-5)38(18-30(33)9-10-57-54)72-20-29-7-8-39(32(16-29)21-71-14-12-60)81-80-23-34(55)51(63)56-11-13-76-78(66,67)68/h7-8,12,15-16,18-19,34-36,43-44,50,52,57,62,64H,9-11,13-14,17,20-25,55H2,1-6H3,(H,56,63)(H2,66,67,68)
• InChIKey: RPOGFKQXJQGIAN-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 305.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.30
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate?

The IUPAC name of [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate (CID 163939264) is [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate.

What is the SMILES notation for [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate?

The canonical SMILES for [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate is COc1cc2c(cc1OCc1ccc(SSCC(N)C(=O)NCCOP(=O)(O)O)c(COCC=O)c1)CCNC21CSC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C(O)C3Cc5cc(C)c(OC)c(O)c5C(C21)N3C)OCO4.

What is the InChIKey of [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate?

The InChIKey is RPOGFKQXJQGIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N5O18PS3/c1-26-15-31-17-35-52(64)59-36-22-73-53(65)54(24-79-50(44(59)43(58(35)4)40(31)45(62)46(26)70-6)42-41(36)49-48(74-25-75-49)27(2)47(42)77-28(3)61)33-19-37(69-5)38(18-30(33)9-10-57-54)72-20-29-7-8-39(32(16-29)21-71-14-12-60)81-80-23-34(55)51(63)56-11-13-76-78(66,67)68/h7-8,12,15-16,18-19,34-36,43-44,50,52,57,62,64H,9-11,13-14,17,20-25,55H2,1-6H3,(H,56,63)(H2,66,67,68).

What are the key properties of [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate?

[6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate has a molecular weight of 1198.30 g/mol, XLogP of 4.30, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [6'-[[4-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]-3-(2-oxoethoxymethyl)phenyl]methoxy]-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]-22-yl] acetate is sourced from PubChem (CID 163939264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).