N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide

C45H62N4O13 — CID 163032247

About N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide

N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide (PubChem CID 163032247) has the molecular formula C45H62N4O13 and a molecular weight of 867.01 g/mol. Its IUPAC name is N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide.

Molecular Properties

• Compound Name: N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide
• PubChem CID: 163032247
• Molecular Formula: C45H62N4O13
• Molecular Weight: 867.01 g/mol
• Exact Mass: 866.43
• IUPAC Name: N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide
• SMILES: CO[C@H]1CC=Cc2nc(co2)-c2nc(co2)-c2nc(co2)[C@@H](OC)[C@@H](C)C(=O)C=CC[C@@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@H](C)CCC(=O)[C@H](C)[C@H](O)[C@@H](C)C=CN(C)C=O)[C@@H]1C
• InChI: InChI=1S/C45H62N4O13/c1-26(16-17-36(53)28(3)42(55)27(2)18-19-49(6)25-50)38(57-8)21-39-30(5)37(56-7)14-11-15-40-46-33(23-59-40)44-48-34(24-61-44)45-47-32(22-60-45)43(58-9)29(4)35(52)13-10-12-31(51)20-41(54)62-39/h10-11,13,15,18-19,22-31,37-39,42-43,51,55H,12,14,16-17,20-21H2,1-9H3/t26-,27+,28+,29+,30-,31-,37+,38+,39+,42-,43+/m1/s1
• InChIKey: PNKMHEIEQKNTNH-YACFMLMQSA-N
• XLogP: 6.18
• TPSA: 226.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.01
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide?

The IUPAC name of N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide (CID 163032247) is N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide.

What is the SMILES notation for N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide?

The canonical SMILES for N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide is CO[C@H]1CC=Cc2nc(co2)-c2nc(co2)-c2nc(co2)[C@@H](OC)[C@@H](C)C(=O)C=CC[C@@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@H](C)CCC(=O)[C@H](C)[C@H](O)[C@@H](C)C=CN(C)C=O)[C@@H]1C.

What is the InChIKey of N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide?

The InChIKey is PNKMHEIEQKNTNH-YACFMLMQSA-N. The full InChI is InChI=1S/C45H62N4O13/c1-26(16-17-36(53)28(3)42(55)27(2)18-19-49(6)25-50)38(57-8)21-39-30(5)37(56-7)14-11-15-40-46-33(23-59-40)44-48-34(24-61-44)45-47-32(22-60-45)43(58-9)29(4)35(52)13-10-12-31(51)20-41(54)62-39/h10-11,13,15,18-19,22-31,37-39,42-43,51,55H,12,14,16-17,20-21H2,1-9H3/t26-,27+,28+,29+,30-,31-,37+,38+,39+,42-,43+/m1/s1.

What are the key properties of N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide?

N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide has a molecular weight of 867.01 g/mol, XLogP of 6.18, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R,5R,9R,10S)-4-hydroxy-11-[(10S,11R,16R,20S,21R,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-trimethyl-6-oxoundec-1-enyl]-N-methylformamide is sourced from PubChem (CID 163032247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).