3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one

C32H42N2O6 — CID 163932599

IUPAC3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3cc(-c5ccccc5)cc(OC)c34)[C@@H]2C[C@@H]1C(COC)C(=O)COC
InChIInChI=1S/C32H42N2O6/c1-5-21-18-34-12-11-31-30-26(15-23(16-28(30)38-4)22-9-7-6-8-10-22)33-32(31,40-14-13-39-31)29(34)17-24(21)25(19-36-2)27(35)20-37-3/h6-10,15-16,21,24-25,29,33H,5,11-14,17-20H2,1-4H3/t21-,24+,25?,29+,31+,32+/m1/s1
InChIKeyRJYPYFLYNUTHNK-QHGDFDLDSA-N
MW550.70 g/mol
LogP4.32
Rot. Bonds9

About 3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one

3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one (PubChem CID 163932599) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is 3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one.

Molecular Properties

Compound Name3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one
PubChem CID163932599
Molecular FormulaC32H42N2O6
Molecular Weight550.70 g/mol
Exact Mass550.30
IUPAC Name3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one
SMILESCC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3cc(-c5ccccc5)cc(OC)c34)[C@@H]2C[C@@H]1C(COC)C(=O)COC
InChIInChI=1S/C32H42N2O6/c1-5-21-18-34-12-11-31-30-26(15-23(16-28(30)38-4)22-9-7-6-8-10-22)33-32(31,40-14-13-39-31)29(34)17-24(21)25(19-36-2)27(35)20-37-3/h6-10,15-16,21,24-25,29,33H,5,11-14,17-20H2,1-4H3/t21-,24+,25?,29+,31+,32+/m1/s1
InChIKeyRJYPYFLYNUTHNK-QHGDFDLDSA-N
XLogP4.32
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one?
The IUPAC name of 3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one (CID 163932599) is 3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one.
What is the SMILES notation for 3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one?
The canonical SMILES for 3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one is CC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3cc(-c5ccccc5)cc(OC)c34)[C@@H]2C[C@@H]1C(COC)C(=O)COC.
What is the InChIKey of 3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one?
The InChIKey is RJYPYFLYNUTHNK-QHGDFDLDSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-5-21-18-34-12-11-31-30-26(15-23(16-28(30)38-4)22-9-7-6-8-10-22)33-32(31,40-14-13-39-31)29(34)17-24(21)25(19-36-2)27(35)20-37-3/h6-10,15-16,21,24-25,29,33H,5,11-14,17-20H2,1-4H3/t21-,24+,25?,29+,31+,32+/m1/s1.
What are the key properties of 3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one?
3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one has a molecular weight of 550.70 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4S,5S,10S)-5-ethyl-12-methoxy-14-phenyl-18,21-dioxa-7,17-diazapentacyclo[8.7.4.01,10.02,7.011,16]henicosa-11(16),12,14-trien-4-yl]-1,4-dimethoxybutan-2-one is sourced from PubChem (CID 163932599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).