[(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate

C47H69N5O14 — CID 101425794

About [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate

[(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate (PubChem CID 101425794) has the molecular formula C47H69N5O14 and a molecular weight of 928.09 g/mol. Its IUPAC name is [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate.

Molecular Properties

• Compound Name: [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate
• PubChem CID: 101425794
• Molecular Formula: C47H69N5O14
• Molecular Weight: 928.09 g/mol
• Exact Mass: 927.48
• IUPAC Name: [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate
• SMILES: CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](OC(N)=O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)C=CC[C@H](O)[C@H]1C)OC
• InChI: InChI=1S/C47H69N5O14/c1-26-18-32(65-47(48)58)20-42(57)66-40(21-39(59-8)27(2)14-15-37(55)30(5)43(60-9)28(3)16-17-52(7)25-53)29(4)36(54)12-11-13-41-49-34(23-62-41)45-51-35(24-64-45)46-50-33(22-63-46)44(61-10)31(6)38(56)19-26/h11,13,16-17,22-32,36,38-40,43-44,54,56H,12,14-15,18-21H2,1-10H3,(H2,48,58)/b13-11?,17-16+/t26-,27-,28+,29+,30-,31-,32-,36-,38-,39-,40-,43+,44+/m0/s1
• InChIKey: SVDMAXBQMZIUPX-QEBOZNLESA-N
• XLogP: 6.54
• TPSA: 262.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.09
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
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 [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate?

The IUPAC name of [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate (CID 101425794) is [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate.

What is the SMILES notation for [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate?

The canonical SMILES for [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate is CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](OC(N)=O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)-c2coc(n2)-c2coc(n2)C=CC[C@H](O)[C@H]1C)OC.

What is the InChIKey of [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate?

The InChIKey is SVDMAXBQMZIUPX-QEBOZNLESA-N. The full InChI is InChI=1S/C47H69N5O14/c1-26-18-32(65-47(48)58)20-42(57)66-40(21-39(59-8)27(2)14-15-37(55)30(5)43(60-9)28(3)16-17-52(7)25-53)29(4)36(54)12-11-13-41-49-34(23-62-41)45-51-35(24-64-45)46-50-33(22-63-46)44(61-10)31(6)38(56)19-26/h11,13,16-17,22-32,36,38-40,43-44,54,56H,12,14-15,18-21H2,1-10H3,(H2,48,58)/b13-11?,17-16+/t26-,27-,28+,29+,30-,31-,32-,36-,38-,39-,40-,43+,44+/m0/s1.

What are the key properties of [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate?

[(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate has a molecular weight of 928.09 g/mol, XLogP of 6.54, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12,22-dihydroxy-10-methoxy-11,14,21-trimethyl-18-oxo-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-16-yl] carbamate is sourced from PubChem (CID 101425794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).