tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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

C31H47NO7 — CID 110154038

IUPACtert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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
SMILESCC(C)=CCC[C@@]1(C)Oc2cc(OCCOCCO)ccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21
InChIInChI=1S/C31H47NO7/c1-21(2)8-7-12-31(6)25-18-22-20-32(29(34)39-30(3,4)5)13-11-26(22)37-28(25)24-10-9-23(19-27(24)38-31)36-17-16-35-15-14-33/h8-10,19,22,25-26,28,33H,7,11-18,20H2,1-6H3/t22-,25-,26-,28+,31+/m0/s1
InChIKeyGICXNOLASWMMDH-UZUFEGSWSA-N
MW545.72 g/mol
LogP5.68
Rot. Bonds9

About tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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

tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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 (PubChem CID 110154038) has the molecular formula C31H47NO7 and a molecular weight of 545.72 g/mol. Its IUPAC name is tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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.

Molecular Properties

Compound Nametert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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
PubChem CID110154038
Molecular FormulaC31H47NO7
Molecular Weight545.72 g/mol
Exact Mass545.34
IUPAC Nametert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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
SMILESCC(C)=CCC[C@@]1(C)Oc2cc(OCCOCCO)ccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21
InChIInChI=1S/C31H47NO7/c1-21(2)8-7-12-31(6)25-18-22-20-32(29(34)39-30(3,4)5)13-11-26(22)37-28(25)24-10-9-23(19-27(24)38-31)36-17-16-35-15-14-33/h8-10,19,22,25-26,28,33H,7,11-18,20H2,1-6H3/t22-,25-,26-,28+,31+/m0/s1
InChIKeyGICXNOLASWMMDH-UZUFEGSWSA-N
XLogP5.68
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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 with MolForge

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Related Compounds

tert-butyl (1S,9R,10S,12S,17S)-5-(4-methoxy-4-oxobutoxy)-9-methyl-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 110145010
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
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
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
tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
CID 110145034
tert-butyl (3S,4aS,5R,10bS)-8-(4-methoxy-4-oxobutoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate
CID 110145023
1-[(1R,10R,12S,17R)-9,9-dimethyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]ethanone
CID 110144307
5-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 110157192
4-[(1S,10S,12R,17S)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]benzoic acid
CID 110147799
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 110144617
N-[(2R)-1-[(1R,10R,12S,17R)-5-methoxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-1-oxopropan-2-yl]acetamide
CID 110144395
N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]propan-2-yl]acetamide
CID 110144500

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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?
The IUPAC name of tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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 110154038) is tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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.
What is the SMILES notation for tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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?
The canonical SMILES for tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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 is CC(C)=CCC[C@@]1(C)Oc2cc(OCCOCCO)ccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21.
What is the InChIKey of tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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?
The InChIKey is GICXNOLASWMMDH-UZUFEGSWSA-N. The full InChI is InChI=1S/C31H47NO7/c1-21(2)8-7-12-31(6)25-18-22-20-32(29(34)39-30(3,4)5)13-11-26(22)37-28(25)24-10-9-23(19-27(24)38-31)36-17-16-35-15-14-33/h8-10,19,22,25-26,28,33H,7,11-18,20H2,1-6H3/t22-,25-,26-,28+,31+/m0/s1.
What are the key properties of tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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?
tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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 has a molecular weight of 545.72 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9R,10S,12S,17S)-5-[2-(2-hydroxyethoxy)ethoxy]-9-methyl-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 is sourced from PubChem (CID 110154038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).