[(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate

C47H66N4O14 — CID 163073555

About [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate

[(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate (PubChem CID 163073555) has the molecular formula C47H66N4O14 and a molecular weight of 911.06 g/mol. Its IUPAC name is [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate.

Molecular Properties

• Compound Name: [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate
• PubChem CID: 163073555
• Molecular Formula: C47H66N4O14
• Molecular Weight: 911.06 g/mol
• Exact Mass: 910.46
• IUPAC Name: [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate
• SMILES: CO[C@H]1CC=Cc2nc(co2)-c2nc(co2)-c2nc(co2)[C@@H](OC)[C@H](C)C(=O)/C=C\C[C@H](O)CC(=O)O[C@H](C[C@H](OC)[C@H](C)CC[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)[C@H]1C
• InChI: InChI=1S/C47H66N4O14/c1-27(17-18-38(56)29(3)44(64-32(6)53)28(2)19-20-51(7)26-52)40(59-9)22-41-31(5)39(58-8)15-12-16-42-48-35(24-61-42)46-50-36(25-63-46)47-49-34(23-62-47)45(60-10)30(4)37(55)14-11-13-33(54)21-43(57)65-41/h11-12,14,16,19-20,23-31,33,38-41,44-45,54,56H,13,15,17-18,21-22H2,1-10H3/b14-11-,16-12?,20-19+/t27-,28-,29-,30-,31+,33+,38-,39+,40+,41-,44+,45+/m1/s1
• InChIKey: RJGURWXRVVOFCD-LXJVEUAWSA-N
• XLogP: 6.54
• TPSA: 236.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.06
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate?

The IUPAC name of [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate (CID 163073555) is [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate.

What is the SMILES notation for [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate?

The canonical SMILES for [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate is CO[C@H]1CC=Cc2nc(co2)-c2nc(co2)-c2nc(co2)[C@@H](OC)[C@H](C)C(=O)/C=C\C[C@H](O)CC(=O)O[C@H](C[C@H](OC)[C@H](C)CC[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)[C@H]1C.

What is the InChIKey of [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate?

The InChIKey is RJGURWXRVVOFCD-LXJVEUAWSA-N. The full InChI is InChI=1S/C47H66N4O14/c1-27(17-18-38(56)29(3)44(64-32(6)53)28(2)19-20-51(7)26-52)40(59-9)22-41-31(5)39(58-8)15-12-16-42-48-35(24-61-42)46-50-36(25-63-46)47-49-34(23-62-47)45(60-10)30(4)37(55)14-11-13-33(54)21-43(57)65-41/h11-12,14,16,19-20,23-31,33,38-41,44-45,54,56H,13,15,17-18,21-22H2,1-10H3/b14-11-,16-12?,20-19+/t27-,28-,29-,30-,31+,33+,38-,39+,40+,41-,44+,45+/m1/s1.

What are the key properties of [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate?

[(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate has a molecular weight of 911.06 g/mol, XLogP of 6.54, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R,4S,5R,6R,9R,10S)-1-[formyl(methyl)amino]-6-hydroxy-11-[(10S,11S,13Z,16S,20R,21S,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethylundec-1-en-4-yl] acetate is sourced from PubChem (CID 163073555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).