10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione

C29H30N2O6 — CID 53248925

IUPAC10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)C1CCCCC1
InChIInChI=1S/C29H30N2O6/c1-3-29(35)13-24(32)37-15-20-21(29)12-23-26-19(14-31(23)28(20)34)25(27(33)16-7-5-4-6-8-16)18-11-17(36-2)9-10-22(18)30-26/h9-12,16,35H,3-8,13-15H2,1-2H3
InChIKeyBHFJJOIZBOUPLA-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.24
Rot. Bonds4

About 10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione

10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione (PubChem CID 53248925) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione.

Molecular Properties

Compound Name10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
PubChem CID53248925
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
SMILESCCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)C1CCCCC1
InChIInChI=1S/C29H30N2O6/c1-3-29(35)13-24(32)37-15-20-21(29)12-23-26-19(14-31(23)28(20)34)25(27(33)16-7-5-4-6-8-16)18-11-17(36-2)9-10-22(18)30-26/h9-12,16,35H,3-8,13-15H2,1-2H3
InChIKeyBHFJJOIZBOUPLA-UHFFFAOYSA-N
XLogP4.24
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The IUPAC name of 10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione (CID 53248925) is 10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione.
What is the SMILES notation for 10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The canonical SMILES for 10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione is CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C(=O)C1CCCCC1.
What is the InChIKey of 10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
The InChIKey is BHFJJOIZBOUPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-3-29(35)13-24(32)37-15-20-21(29)12-23-26-19(14-31(23)28(20)34)25(27(33)16-7-5-4-6-8-16)18-11-17(36-2)9-10-22(18)30-26/h9-12,16,35H,3-8,13-15H2,1-2H3.
What are the key properties of 10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione?
10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione has a molecular weight of 502.57 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(cyclohexanecarbonyl)-20-ethyl-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione is sourced from PubChem (CID 53248925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).