N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide

C44H63N5O12 — CID 163187628

About N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide

N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide (PubChem CID 163187628) has the molecular formula C44H63N5O12 and a molecular weight of 854.01 g/mol. Its IUPAC name is N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide.

Molecular Properties

• Compound Name: N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
• PubChem CID: 163187628
• Molecular Formula: C44H63N5O12
• Molecular Weight: 854.01 g/mol
• Exact Mass: 853.45
• IUPAC Name: N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
• SMILES: CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](N)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C\CC[C@H]1C)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC
• InChI: InChI=1S/C44H63N5O12/c1-26-12-9-10-14-40-46-33(23-58-40)43-48-34(24-60-43)44-47-32(22-59-44)42(57-8)29(4)36(53)19-30(45)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-49(5)25-50/h10-11,14,17,22-31,37-39,42,51H,9,12-13,15-16,18-21,45H2,1-8H3/b14-10-,17-11+/t26-,27+,28+,29+,30+,31+,37-,38+,39+,42+/m1/s1
• InChIKey: AQYANMZYGIFVDZ-UMNKJBLMSA-N
• XLogP: 6.12
• TPSA: 232.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.01
LogP ≤ 5	6.12
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-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide?

The IUPAC name of N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide (CID 163187628) is N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide.

What is the SMILES notation for N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide?

The canonical SMILES for N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide is CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](N)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C\CC[C@H]1C)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C/C=C/N(C)C=O)OC.

What is the InChIKey of N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide?

The InChIKey is AQYANMZYGIFVDZ-UMNKJBLMSA-N. The full InChI is InChI=1S/C44H63N5O12/c1-26-12-9-10-14-40-46-33(23-58-40)43-48-34(24-60-43)44-47-32(22-59-44)42(57-8)29(4)36(53)19-30(45)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-49(5)25-50/h10-11,14,17,22-31,37-39,42,51H,9,12-13,15-16,18-21,45H2,1-8H3/b14-10-,17-11+/t26-,27+,28+,29+,30+,31+,37-,38+,39+,42+/m1/s1.

What are the key properties of N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide?

N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide has a molecular weight of 854.01 g/mol, XLogP of 6.12, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-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),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide is sourced from PubChem (CID 163187628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).