methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate

C50H70N4O8 — CID 70832185

About methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate

methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate (PubChem CID 70832185) has the molecular formula C50H70N4O8 and a molecular weight of 855.13 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate
• PubChem CID: 70832185
• Molecular Formula: C50H70N4O8
• Molecular Weight: 855.13 g/mol
• Exact Mass: 854.52
• IUPAC Name: methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate
• SMILES: CCC1=C[C@H](C[C@@](C(=O)OC)(c2[nH]c3ccc(CC(C)C)cc3c2C)C2C=C3C(=CC2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)C4C(CC)CCN5CC[C@]32[C@H]45)CN(C)C1
• InChI: InChI=1S/C50H70N4O8/c1-12-31-21-33(27-52(7)26-31)25-49(46(56)60-10,42-29(5)35-22-32(20-28(3)4)14-15-38(35)51-42)37-23-36-39(24-40(37)59-9)53(8)45-48(36)17-19-54-18-16-34(13-2)41(43(48)54)44(62-30(6)55)50(45,58)47(57)61-11/h14-15,21-24,28,33-34,37,40-41,43-45,51,58H,12-13,16-20,25-27H2,1-11H3/t33-,34?,37?,40?,41?,43+,44-,45-,48-,49+,50-/m1/s1
• InChIKey: KVLHLGAQZGFZCC-KCPJYLRDSA-N
• XLogP: 6.10
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.13
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate (CID 70832185) is methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate is CCC1=C[C@H](C[C@@](C(=O)OC)(c2[nH]c3ccc(CC(C)C)cc3c2C)C2C=C3C(=CC2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)C4C(CC)CCN5CC[C@]32[C@H]45)CN(C)C1.

What is the InChIKey of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

The InChIKey is KVLHLGAQZGFZCC-KCPJYLRDSA-N. The full InChI is InChI=1S/C50H70N4O8/c1-12-31-21-33(27-52(7)26-31)25-49(46(56)60-10,42-29(5)35-22-32(20-28(3)4)14-15-38(35)51-42)37-23-36-39(24-40(37)59-9)53(8)45-48(36)17-19-54-18-16-34(13-2)41(43(48)54)44(62-30(6)55)50(45,58)47(57)61-11/h14-15,21-24,28,33-34,37,40-41,43-45,51,58H,12-13,16-20,25-27H2,1-11H3/t33-,34?,37?,40?,41?,43+,44-,45-,48-,49+,50-/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate has a molecular weight of 855.13 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(2S)-3-[(3S)-5-ethyl-1-methyl-3,6-dihydro-2H-pyridin-3-yl]-1-methoxy-2-[3-methyl-5-(2-methylpropyl)-1H-indol-2-yl]-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate is sourced from PubChem (CID 70832185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).