(12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione

C22H20N2O6 — CID 91623363

IUPAC(12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione
SMILESCC[C@]1(O)Cc2cc3n(c(=O)c2OC1=O)[C@@H](OCCO)c1cc2ccccc2nc1-3
InChIInChI=1S/C22H20N2O6/c1-2-22(28)11-13-10-16-17-14(9-12-5-3-4-6-15(12)23-17)20(29-8-7-25)24(16)19(26)18(13)30-21(22)27/h3-6,9-10,20,25,28H,2,7-8,11H2,1H3/t20-,22-/m0/s1
InChIKeyUPAYPYZHFCRCMO-UNMCSNQZSA-N
MW408.41 g/mol
LogP1.54
Rot. Bonds4

About (12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione

(12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione (PubChem CID 91623363) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione.

Molecular Properties

Compound Name(12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione
PubChem CID91623363
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione
SMILESCC[C@]1(O)Cc2cc3n(c(=O)c2OC1=O)[C@@H](OCCO)c1cc2ccccc2nc1-3
InChIInChI=1S/C22H20N2O6/c1-2-22(28)11-13-10-16-17-14(9-12-5-3-4-6-15(12)23-17)20(29-8-7-25)24(16)19(26)18(13)30-21(22)27/h3-6,9-10,20,25,28H,2,7-8,11H2,1H3/t20-,22-/m0/s1
InChIKeyUPAYPYZHFCRCMO-UNMCSNQZSA-N
XLogP1.54
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione?
The IUPAC name of (12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione (CID 91623363) is (12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione.
What is the SMILES notation for (12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione?
The canonical SMILES for (12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione is CC[C@]1(O)Cc2cc3n(c(=O)c2OC1=O)[C@@H](OCCO)c1cc2ccccc2nc1-3.
What is the InChIKey of (12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione?
The InChIKey is UPAYPYZHFCRCMO-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-2-22(28)11-13-10-16-17-14(9-12-5-3-4-6-15(12)23-17)20(29-8-7-25)24(16)19(26)18(13)30-21(22)27/h3-6,9-10,20,25,28H,2,7-8,11H2,1H3/t20-,22-/m0/s1.
What are the key properties of (12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione?
(12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione has a molecular weight of 408.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,18S)-18-ethyl-18-hydroxy-12-(2-hydroxyethoxy)-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,17-dione is sourced from PubChem (CID 91623363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).