methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate (PubChem CID 71052581) has the molecular formula C46H62N4O9 and a molecular weight of 815.02 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate.

Molecular Properties

Compound Name	methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
PubChem CID	71052581
Molecular Formula	C46H62N4O9
Molecular Weight	815.02 g/mol
Exact Mass	814.45
IUPAC Name	methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
SMILES	CC[C@]1(O)CCCN(CCc2c([C@@](C)(C(=O)OC)C3C=C4C(=CC3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)[nH]c3ccccc23)C1
InChI	InChI=1S/C46H62N4O9/c1-9-43(54)18-13-21-49(27-43)23-17-30-29-15-11-12-16-33(29)47-36(30)42(4,40(52)57-7)32-25-31-34(26-35(32)56-6)48(5)38-45(31)20-24-50-22-14-19-44(10-2,37(45)50)39(59-28(3)51)46(38,55)41(53)58-8/h11-12,14-16,19,25-26,32,35,37-39,47,54-55H,9-10,13,17-18,20-24,27H2,1-8H3/t32?,35?,37-,38+,39+,42-,43-,44+,45+,46-/m0/s1
InChIKey	JRWWGKJOSAMQNC-VFHIHTBQSA-N
XLogP	4.02
TPSA	154.10 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	11
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.02
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate (CID 71052581) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate is CC[C@]1(O)CCCN(CCc2c([C@@](C)(C(=O)OC)C3C=C4C(=CC3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)[nH]c3ccccc23)C1.

What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?

The InChIKey is JRWWGKJOSAMQNC-VFHIHTBQSA-N. The full InChI is InChI=1S/C46H62N4O9/c1-9-43(54)18-13-21-49(27-43)23-17-30-29-15-11-12-16-33(29)47-36(30)42(4,40(52)57-7)32-25-31-34(26-35(32)56-6)48(5)38-45(31)20-24-50-22-14-19-44(10-2,37(45)50)39(59-28(3)51)46(38,55)41(53)58-8/h11-12,14-16,19,25-26,32,35,37-39,47,54-55H,9-10,13,17-18,20-24,27H2,1-8H3/t32?,35?,37-,38+,39+,42-,43-,44+,45+,46-/m0/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S)-2-[3-[2-[(3S)-3-ethyl-3-hydroxypiperidin-1-yl]ethyl]-1H-indol-2-yl]-1-methoxy-1-oxopropan-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate is sourced from PubChem (CID 71052581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).