methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate

C43H56N4O7 — CID 121404503

About methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate

methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate (PubChem CID 121404503) has the molecular formula C43H56N4O7 and a molecular weight of 740.94 g/mol. Its IUPAC name is methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate
• PubChem CID: 121404503
• Molecular Formula: C43H56N4O7
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.41
• IUPAC Name: methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate
• SMILES: CC[C@](C)(O)C[C@@H]1C[C@@H]1[C@](C(=O)OC)(c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C=O)[C@H](O)[C@]3(CC)C=CCN4CC[C@]21C43)c1[nH]c2ccccc2c1CCN
• InChI: InChI=1S/C43H56N4O7/c1-7-39(3,51)23-25-20-28(25)43(38(50)54-6,34-27(14-17-44)26-12-9-10-13-31(26)45-34)30-21-29-32(22-33(30)53-5)46(4)36-41(29)16-19-47-18-11-15-40(8-2,35(41)47)37(49)42(36,52)24-48/h9-13,15,21-22,24-25,28,35-37,45,49,51-52H,7-8,14,16-20,23,44H2,1-6H3/t25-,28-,35?,36+,37+,39-,40+,41+,42-,43-/m0/s1
• InChIKey: FPCCKQITPZESQI-KQQHOHRMSA-N
• XLogP: 3.73
• TPSA: 161.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate?

The IUPAC name of methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate (CID 121404503) is methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate.

What is the SMILES notation for methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate?

The canonical SMILES for methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate is CC[C@](C)(O)C[C@@H]1C[C@@H]1[C@](C(=O)OC)(c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C=O)[C@H](O)[C@]3(CC)C=CCN4CC[C@]21C43)c1[nH]c2ccccc2c1CCN.

What is the InChIKey of methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate?

The InChIKey is FPCCKQITPZESQI-KQQHOHRMSA-N. The full InChI is InChI=1S/C43H56N4O7/c1-7-39(3,51)23-25-20-28(25)43(38(50)54-6,34-27(14-17-44)26-12-9-10-13-31(26)45-34)30-21-29-32(22-33(30)53-5)46(4)36-41(29)16-19-47-18-11-15-40(8-2,35(41)47)37(49)42(36,52)24-48/h9-13,15,21-22,24-25,28,35-37,45,49,51-52H,7-8,14,16-20,23,44H2,1-6H3/t25-,28-,35?,36+,37+,39-,40+,41+,42-,43-/m0/s1.

What are the key properties of methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate?

methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate has a molecular weight of 740.94 g/mol, XLogP of 3.73, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-(2-aminoethyl)-1H-indol-2-yl]-2-[(1R,9R,10S,11R,12R)-12-ethyl-10-formyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-2-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]acetate is sourced from PubChem (CID 121404503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).