ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride

C22H32ClNO5 — CID 171700412

IUPACethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@]12CNCC[C@@H]1O[C@@H]1c3cccc(OCC)c3OC(C)(C)[C@H]1C2.Cl
InChIInChI=1S/C22H31NO5.ClH/c1-5-25-16-9-7-8-14-18-15(21(3,4)28-19(14)16)12-22(20(24)26-6-2)13-23-11-10-17(22)27-18;/h7-9,15,17-18,23H,5-6,10-13H2,1-4H3;1H/t15-,17-,18+,22-;/m0./s1
InChIKeyTYQNAHFACWXWAD-GUIMKSLSSA-N
MW425.95 g/mol
LogP3.67
Rot. Bonds4

About ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride

ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride (PubChem CID 171700412) has the molecular formula C22H32ClNO5 and a molecular weight of 425.95 g/mol. Its IUPAC name is ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride
PubChem CID171700412
Molecular FormulaC22H32ClNO5
Molecular Weight425.95 g/mol
Exact Mass425.20
IUPAC Nameethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@]12CNCC[C@@H]1O[C@@H]1c3cccc(OCC)c3OC(C)(C)[C@H]1C2.Cl
InChIInChI=1S/C22H31NO5.ClH/c1-5-25-16-9-7-8-14-18-15(21(3,4)28-19(14)16)12-22(20(24)26-6-2)13-23-11-10-17(22)27-18;/h7-9,15,17-18,23H,5-6,10-13H2,1-4H3;1H/t15-,17-,18+,22-;/m0./s1
InChIKeyTYQNAHFACWXWAD-GUIMKSLSSA-N
XLogP3.67
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride?
The IUPAC name of ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride (CID 171700412) is ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride?
The canonical SMILES for ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride is CCOC(=O)[C@@]12CNCC[C@@H]1O[C@@H]1c3cccc(OCC)c3OC(C)(C)[C@H]1C2.Cl.
What is the InChIKey of ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride?
The InChIKey is TYQNAHFACWXWAD-GUIMKSLSSA-N. The full InChI is InChI=1S/C22H31NO5.ClH/c1-5-25-16-9-7-8-14-18-15(21(3,4)28-19(14)16)12-22(20(24)26-6-2)13-23-11-10-17(22)27-18;/h7-9,15,17-18,23H,5-6,10-13H2,1-4H3;1H/t15-,17-,18+,22-;/m0./s1.
What are the key properties of ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride?
ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride has a molecular weight of 425.95 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,10S,12S,17S)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-12-carboxylate;hydrochloride is sourced from PubChem (CID 171700412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).