(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde

C42H54N4O5 — CID 89300068

IUPAC(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde
SMILESCC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C=O)C2)C1
InChIInChI=1S/C42H54N4O5/c1-6-39(49)22-26-21-38(3,34-28(13-17-45(23-26)24-39)27-11-8-9-12-31(27)43-34)30-19-29-32(20-33(30)51-5)44(4)36-41(29)15-18-46-16-10-14-40(7-2,35(41)46)37(48)42(36,50)25-47/h8-12,14,19-20,25-26,35-37,43,48-50H,6-7,13,15-18,21-24H2,1-5H3/t26?,35-,36?,37-,38-,39+,40-,41-,42+/m1/s1
InChIKeyXYLXLJADMPNRHJ-HHZGVBCJSA-N
MW694.92 g/mol
LogP4.29
Rot. Bonds5

About (1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde

(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde (PubChem CID 89300068) has the molecular formula C42H54N4O5 and a molecular weight of 694.92 g/mol. Its IUPAC name is (1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde.

Molecular Properties

Compound Name(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde
PubChem CID89300068
Molecular FormulaC42H54N4O5
Molecular Weight694.92 g/mol
Exact Mass694.41
IUPAC Name(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde
SMILESCC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C=O)C2)C1
InChIInChI=1S/C42H54N4O5/c1-6-39(49)22-26-21-38(3,34-28(13-17-45(23-26)24-39)27-11-8-9-12-31(27)43-34)30-19-29-32(20-33(30)51-5)44(4)36-41(29)15-18-46-16-10-14-40(7-2,35(41)46)37(48)42(36,50)25-47/h8-12,14,19-20,25-26,35-37,43,48-50H,6-7,13,15-18,21-24H2,1-5H3/t26?,35-,36?,37-,38-,39+,40-,41-,42+/m1/s1
InChIKeyXYLXLJADMPNRHJ-HHZGVBCJSA-N
XLogP4.29
TPSA112.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.92
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde?
The IUPAC name of (1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde (CID 89300068) is (1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde.
What is the SMILES notation for (1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde?
The canonical SMILES for (1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde is CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C=O)C2)C1.
What is the InChIKey of (1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde?
The InChIKey is XYLXLJADMPNRHJ-HHZGVBCJSA-N. The full InChI is InChI=1S/C42H54N4O5/c1-6-39(49)22-26-21-38(3,34-28(13-17-45(23-26)24-39)27-11-8-9-12-31(27)43-34)30-19-29-32(20-33(30)51-5)44(4)36-41(29)15-18-46-16-10-14-40(7-2,35(41)46)37(48)42(36,50)25-47/h8-12,14,19-20,25-26,35-37,43,48-50H,6-7,13,15-18,21-24H2,1-5H3/t26?,35-,36?,37-,38-,39+,40-,41-,42+/m1/s1.
What are the key properties of (1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde?
(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde has a molecular weight of 694.92 g/mol, XLogP of 4.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbaldehyde is sourced from PubChem (CID 89300068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).