[(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate

C56H66N4O10 — CID 163177964

About [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate

[(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate (PubChem CID 163177964) has the molecular formula C56H66N4O10 and a molecular weight of 955.16 g/mol. Its IUPAC name is [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate.

Molecular Properties

• Compound Name: [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate
• PubChem CID: 163177964
• Molecular Formula: C56H66N4O10
• Molecular Weight: 955.16 g/mol
• Exact Mass: 954.48
• IUPAC Name: [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate
• SMILES: CC1=C(C(=O)O[C@@H]2Cc3c4c(c5oc(CO)cc(=O)c5c3O)[C@H]3C5=CCNC(N)=C5[C@@H](CCc5ccc(O)cc5[C@@H]3CO)[C@@H]3CCC5=C6CC[C@@H](C)NC6NC=C5C[C@@H]3[C@]2(C)O4)[C@]2(O)CCC[C@@H]2CC1
• InChI: InChI=1S/C56H66N4O10/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/h8,11,16,20-21,23,27,30,34-35,40-41,43-44,53,58-63,65,67H,4-7,9-10,12-15,17-19,22,24-25,57H2,1-3H3/t27-,30-,34+,35+,40+,41+,43-,44+,53?,55+,56+/m1/s1
• InChIKey: YANBAHMOTGYXPE-QEWQDMDGSA-N
• XLogP: 6.38
• TPSA: 229.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	955.16
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?

The IUPAC name of [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate (CID 163177964) is [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate.

What is the SMILES notation for [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?

The canonical SMILES for [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate is CC1=C(C(=O)O[C@@H]2Cc3c4c(c5oc(CO)cc(=O)c5c3O)[C@H]3C5=CCNC(N)=C5[C@@H](CCc5ccc(O)cc5[C@@H]3CO)[C@@H]3CCC5=C6CC[C@@H](C)NC6NC=C5C[C@@H]3[C@]2(C)O4)[C@]2(O)CCC[C@@H]2CC1.

What is the InChIKey of [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?

The InChIKey is YANBAHMOTGYXPE-QEWQDMDGSA-N. The full InChI is InChI=1S/C56H66N4O10/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/h8,11,16,20-21,23,27,30,34-35,40-41,43-44,53,58-63,65,67H,4-7,9-10,12-15,17-19,22,24-25,57H2,1-3H3/t27-,30-,34+,35+,40+,41+,43-,44+,53?,55+,56+/m1/s1.

What are the key properties of [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate?

[(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate has a molecular weight of 955.16 g/mol, XLogP of 6.38, 4 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13S,14S,21R,28S,29S,38R,45R)-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),5,9,16,24,32(37),33,35,39,43-undecaen-45-yl] (3aS,7aR)-3a-hydroxy-5-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate is sourced from PubChem (CID 163177964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).