[(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]-10,12,22-trihydroxy-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

C46H67N5O14 — CID 101473388

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]-10,12,22-trihydroxy-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]-10,12,22-trihydroxy-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 101473388) has the molecular formula C46H67N5O14 and a molecular weight of 914.06 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]-10,12,22-trihydroxy-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]-10,12,22-trihydroxy-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: 101473388
• Molecular Formula: C46H67N5O14
• Molecular Weight: 914.06 g/mol
• Exact Mass: 913.47
• 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]-10,12,22-trihydroxy-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](O)c2coc(n2)-c2coc(n2)-c2coc(n2)C=CC[C@H](O)[C@H]1C)OC
• InChI: InChI=1S/C46H67N5O14/c1-25-17-31(64-46(47)58)19-41(56)65-39(20-38(59-8)26(2)13-14-36(54)30(6)43(60-9)27(3)15-16-51(7)24-52)28(4)35(53)11-10-12-40-48-33(22-61-40)44-50-34(23-63-44)45-49-32(21-62-45)42(57)29(5)37(55)18-25/h10,12,15-16,21-31,35,37-39,42-43,53,55,57H,11,13-14,17-20H2,1-9H3,(H2,47,58)/b12-10?,16-15+/t25-,26-,27+,28+,29-,30-,31-,35-,37-,38-,39-,42+,43+/m0/s1
• InChIKey: VXRUIPMXEQHYMT-QYHOVMTHSA-N
• XLogP: 5.89
• TPSA: 273.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.06
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
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]-10,12,22-trihydroxy-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]-10,12,22-trihydroxy-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 101473388) 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]-10,12,22-trihydroxy-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]-10,12,22-trihydroxy-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]-10,12,22-trihydroxy-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](O)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]-10,12,22-trihydroxy-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 VXRUIPMXEQHYMT-QYHOVMTHSA-N. The full InChI is InChI=1S/C46H67N5O14/c1-25-17-31(64-46(47)58)19-41(56)65-39(20-38(59-8)26(2)13-14-36(54)30(6)43(60-9)27(3)15-16-51(7)24-52)28(4)35(53)11-10-12-40-48-33(22-61-40)44-50-34(23-63-44)45-49-32(21-62-45)42(57)29(5)37(55)18-25/h10,12,15-16,21-31,35,37-39,42-43,53,55,57H,11,13-14,17-20H2,1-9H3,(H2,47,58)/b12-10?,16-15+/t25-,26-,27+,28+,29-,30-,31-,35-,37-,38-,39-,42+,43+/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]-10,12,22-trihydroxy-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]-10,12,22-trihydroxy-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 914.06 g/mol, XLogP of 5.89, 15 rotatable bonds, 4 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]-10,12,22-trihydroxy-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 101473388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).