14-O-tert-butyl 12-O-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-12,14-dicarboxylate

C27H39NO7 — CID 110144922

IUPAC14-O-tert-butyl 12-O-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-12,14-dicarboxylate
SMILESCCOC(=O)[C@]12C[C@H]3[C@H](O[C@H]1CCN(C(=O)OC(C)(C)C)C2)c1cccc(OCC)c1OC3(C)C
InChIInChI=1S/C27H39NO7/c1-8-31-19-12-10-11-17-21-18(26(6,7)34-22(17)19)15-27(23(29)32-9-2)16-28(14-13-20(27)33-21)24(30)35-25(3,4)5/h10-12,18,20-21H,8-9,13-16H2,1-7H3/t18-,20-,21+,27-/m0/s1
InChIKeyMXAVSVYJTSHKFE-AURNUCDLSA-N
MW489.61 g/mol
LogP4.89
Rot. Bonds4

About 14-O-tert-butyl 12-O-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-12,14-dicarboxylate

14-O-tert-butyl 12-O-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-12,14-dicarboxylate (PubChem CID 110144922) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is 14-O-tert-butyl 12-O-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-12,14-dicarboxylate.

Molecular Properties

Compound Name14-O-tert-butyl 12-O-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-12,14-dicarboxylate
PubChem CID110144922
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Name14-O-tert-butyl 12-O-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-12,14-dicarboxylate
SMILESCCOC(=O)[C@]12C[C@H]3[C@H](O[C@H]1CCN(C(=O)OC(C)(C)C)C2)c1cccc(OCC)c1OC3(C)C
InChIInChI=1S/C27H39NO7/c1-8-31-19-12-10-11-17-21-18(26(6,7)34-22(17)19)15-27(23(29)32-9-2)16-28(14-13-20(27)33-21)24(30)35-25(3,4)5/h10-12,18,20-21H,8-9,13-16H2,1-7H3/t18-,20-,21+,27-/m0/s1
InChIKeyMXAVSVYJTSHKFE-AURNUCDLSA-N
XLogP4.89
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-O-tert-butyl 12-O-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-12,14-dicarboxylate with MolForge

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Related Compounds

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
3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 129389769
6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate
CID 124556089
tert-butyl (4aS,5R,10bS)-7-ethoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate
CID 110145541
2-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147561
4-[[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]benzoic acid
CID 110147688
2-[[(1S,9S,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]acetic acid
CID 110144907
tert-butyl (1S,9S,10S,12S,17S)-9-methyl-6-[2-(methylamino)-2-oxoethoxy]-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110144905
5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate
CID 129319557
2-[3-[(1R,10R,12R,17R)-6-ethoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]phenoxy]acetic acid
CID 110147979
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid
CID 110154024

Frequently Asked Questions

What is the IUPAC name of 14-O-tert-butyl 12-O-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-12,14-dicarboxylate?
The IUPAC name of 14-O-tert-butyl 12-O-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-12,14-dicarboxylate (CID 110144922) is 14-O-tert-butyl 12-O-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-12,14-dicarboxylate.
What is the SMILES notation for 14-O-tert-butyl 12-O-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-12,14-dicarboxylate?
The canonical SMILES for 14-O-tert-butyl 12-O-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-12,14-dicarboxylate is CCOC(=O)[C@]12C[C@H]3[C@H](O[C@H]1CCN(C(=O)OC(C)(C)C)C2)c1cccc(OCC)c1OC3(C)C.
What is the InChIKey of 14-O-tert-butyl 12-O-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-12,14-dicarboxylate?
The InChIKey is MXAVSVYJTSHKFE-AURNUCDLSA-N. The full InChI is InChI=1S/C27H39NO7/c1-8-31-19-12-10-11-17-21-18(26(6,7)34-22(17)19)15-27(23(29)32-9-2)16-28(14-13-20(27)33-21)24(30)35-25(3,4)5/h10-12,18,20-21H,8-9,13-16H2,1-7H3/t18-,20-,21+,27-/m0/s1.
What are the key properties of 14-O-tert-butyl 12-O-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-12,14-dicarboxylate?
14-O-tert-butyl 12-O-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-12,14-dicarboxylate has a molecular weight of 489.61 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-O-tert-butyl 12-O-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-12,14-dicarboxylate is sourced from PubChem (CID 110144922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).