methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate

C42H54N4O9 — CID 155239704

About methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate

methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate (PubChem CID 155239704) has the molecular formula C42H54N4O9 and a molecular weight of 758.91 g/mol. Its IUPAC name is methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate
• PubChem CID: 155239704
• Molecular Formula: C42H54N4O9
• Molecular Weight: 758.91 g/mol
• Exact Mass: 758.39
• IUPAC Name: methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate
• SMILES: CCc1c([C@@](C[C@@H]2COC[C@](O)(CO)C2)(C(=O)OC)c2cc3c(cc2OC)N(C)C2[C@]34CCN3CC=CC(CC)([C@@H](O)[C@]2(O)C(N)=O)[C@H]34)[nH]c2ccccc12
• InChI: InChI=1S/C42H54N4O9/c1-6-25-26-11-8-9-12-29(26)44-32(25)41(37(50)54-5,20-24-19-38(51,22-47)23-55-21-24)28-17-27-30(18-31(28)53-4)45(3)34-40(27)14-16-46-15-10-13-39(7-2,33(40)46)35(48)42(34,52)36(43)49/h8-13,17-18,24,33-35,44,47-48,51-52H,6-7,14-16,19-23H2,1-5H3,(H2,43,49)/t24-,33+,34?,35-,38-,39?,40-,41+,42+/m1/s1
• InChIKey: IBLKBOYZRWLTRY-RZPQBEILSA-N
• XLogP: 2.04
• TPSA: 191.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.91
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate (CID 155239704) is methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate is CCc1c([C@@](C[C@@H]2COC[C@](O)(CO)C2)(C(=O)OC)c2cc3c(cc2OC)N(C)C2[C@]34CCN3CC=CC(CC)([C@@H](O)[C@]2(O)C(N)=O)[C@H]34)[nH]c2ccccc12.

What is the InChIKey of methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate?

The InChIKey is IBLKBOYZRWLTRY-RZPQBEILSA-N. The full InChI is InChI=1S/C42H54N4O9/c1-6-25-26-11-8-9-12-29(26)44-32(25)41(37(50)54-5,20-24-19-38(51,22-47)23-55-21-24)28-17-27-30(18-31(28)53-4)45(3)34-40(27)14-16-46-15-10-13-39(7-2,33(40)46)35(48)42(34,52)36(43)49/h8-13,17-18,24,33-35,44,47-48,51-52H,6-7,14-16,19-23H2,1-5H3,(H2,43,49)/t24-,33+,34?,35-,38-,39?,40-,41+,42+/m1/s1.

What are the key properties of methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate?

methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate has a molecular weight of 758.91 g/mol, XLogP of 2.04, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(1R,10S,11R,19R)-10-carbamoyl-12-ethyl-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-(3-ethyl-1H-indol-2-yl)-3-[(3S,5R)-5-hydroxy-5-(hydroxymethyl)oxan-3-yl]propanoate is sourced from PubChem (CID 155239704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).