[43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate

C56H62N4O10 — CID 162797500

About [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate

[43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate (PubChem CID 162797500) has the molecular formula C56H62N4O10 and a molecular weight of 951.13 g/mol. Its IUPAC name is [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate.

Molecular Properties

• Compound Name: [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate
• PubChem CID: 162797500
• Molecular Formula: C56H62N4O10
• Molecular Weight: 951.13 g/mol
• Exact Mass: 950.45
• IUPAC Name: [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate
• SMILES: CC1=C(C(=O)OC2Cc3c4c(c5oc(CO)cc(=O)c5c3O)C3c5ccnc(N)c5C(CCc5ccc(O)cc5C3CO)C3CCc5c(cnc6c5CCC(C)N6)CC3C2(C)O4)C2(O)CCCC2CC1
• InChI: InChI=1S/C56H62N4O10/c1-26-6-10-30-5-4-17-56(30,67)48(26)54(66)69-43-22-39-49(65)46-42(64)21-32(24-61)68-51(46)47-44-37-16-18-58-52(57)45(37)35(13-9-28-8-11-31(63)20-38(28)40(44)25-62)34-15-14-33-29(19-41(34)55(43,3)70-50(39)47)23-59-53-36(33)12-7-27(2)60-53/h8,11,16,18,20-21,23,27,30,34-35,40-41,43-44,61-63,65,67H,4-7,9-10,12-15,17,19,22,24-25H2,1-3H3,(H2,57,58)(H,59,60)
• InChIKey: GSGXPFNHVPINTH-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 230.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.13
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?

The IUPAC name of [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate (CID 162797500) is [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate.

What is the SMILES notation for [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?

The canonical SMILES for [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate is CC1=C(C(=O)OC2Cc3c4c(c5oc(CO)cc(=O)c5c3O)C3c5ccnc(N)c5C(CCc5ccc(O)cc5C3CO)C3CCc5c(cnc6c5CCC(C)N6)CC3C2(C)O4)C2(O)CCCC2CC1.

What is the InChIKey of [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?

The InChIKey is GSGXPFNHVPINTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H62N4O10/c1-26-6-10-30-5-4-17-56(30,67)48(26)54(66)69-43-22-39-49(65)46-42(64)21-32(24-61)68-51(46)47-44-37-16-18-58-52(57)45(37)35(13-9-28-8-11-31(63)20-38(28)40(44)25-62)34-15-14-33-29(19-41(34)55(43,3)70-50(39)47)23-59-53-36(33)12-7-27(2)60-53/h8,11,16,18,20-21,23,27,30,34-35,40-41,43-44,61-63,65,67H,4-7,9-10,12-15,17,19,22,24-25H2,1-3H3,(H2,57,58)(H,59,60).

What are the key properties of [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?

[43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate has a molecular weight of 951.13 g/mol, XLogP of 7.43, 4 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [43-amino-9,35-dihydroxy-5,38-bis(hydroxymethyl)-13,21-dimethyl-7-oxo-4,12-dioxa-18,20,42-triazadecacyclo[27.9.6.210,13.02,11.03,8.014,28.016,25.019,24.032,37.039,44]hexatetraconta-2(11),3(8),5,9,16,18,24,32(37),33,35,39(44),40,42-tridecaen-45-yl] 3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate is sourced from PubChem (CID 162797500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).