1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate

C51H67NO18 — CID 146321166

About 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate

1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate (PubChem CID 146321166) has the molecular formula C51H67NO18 and a molecular weight of 982.09 g/mol. Its IUPAC name is 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate.

Molecular Properties

• Compound Name: 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate
• PubChem CID: 146321166
• Molecular Formula: C51H67NO18
• Molecular Weight: 982.09 g/mol
• Exact Mass: 981.44
• IUPAC Name: 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate
• SMILES: COC(=O)CC(C)(C)C(=O)OC(C)C1/C=C/C=C(/C)C(=O)Nc2cc(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)C1)C4=O
• InChI: InChI=1S/C51H67NO18/c1-23-14-13-15-31(28(6)67-49(61)50(9,10)21-36(55)62-12)18-24(2)41(56)26(4)44(68-30(8)53)25(3)34(69-37-20-35-46(29(7)66-37)64-22-63-35)16-17-65-51(11)47(59)40-38-33(54)19-32(52-48(23)60)43(58)39(38)42(57)27(5)45(40)70-51/h13-17,19,24-26,28-29,31,34-35,37,41,44,46,54,56-58H,18,20-22H2,1-12H3,(H,52,60)/b15-13+,17-16+,23-14-/t24-,25-,26-,28?,29-,31?,34+,35+,37+,41-,44-,46-,51+/m1/s1
• InChIKey: XZYFTSXHCZTJBJ-ATQNEMMJSA-N
• XLogP: 6.53
• TPSA: 261.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.09
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate?

The IUPAC name of 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate (CID 146321166) is 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate.

What is the SMILES notation for 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate?

The canonical SMILES for 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate is COC(=O)CC(C)(C)C(=O)OC(C)C1/C=C/C=C(/C)C(=O)Nc2cc(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/[C@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)C1)C4=O.

What is the InChIKey of 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate?

The InChIKey is XZYFTSXHCZTJBJ-ATQNEMMJSA-N. The full InChI is InChI=1S/C51H67NO18/c1-23-14-13-15-31(28(6)67-49(61)50(9,10)21-36(55)62-12)18-24(2)41(56)26(4)44(68-30(8)53)25(3)34(69-37-20-35-46(29(7)66-37)64-22-63-35)16-17-65-51(11)47(59)40-38-33(54)19-32(52-48(23)60)43(58)39(38)42(57)27(5)45(40)70-51/h13-17,19,24-26,28-29,31,34-35,37,41,44,46,54,56-58H,18,20-22H2,1-12H3,(H,52,60)/b15-13+,17-16+,23-14-/t24-,25-,26-,28?,29-,31?,34+,35+,37+,41-,44-,46-,51+/m1/s1.

What are the key properties of 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate?

1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate has a molecular weight of 982.09 g/mol, XLogP of 6.53, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[1-[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-13-acetyloxy-2,15,27,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethyl] 4-O-methyl 2,2-dimethylbutanedioate is sourced from PubChem (CID 146321166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).