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

C32H47NO7 — CID 110145010

IUPACtert-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
SMILESCOC(=O)CCCOc1ccc2c(c1)O[C@](C)(CCC=C(C)C)[C@H]1C[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21
InChIInChI=1S/C32H47NO7/c1-21(2)10-8-15-32(6)25-18-22-20-33(30(35)40-31(3,4)5)16-14-26(22)38-29(25)24-13-12-23(19-27(24)39-32)37-17-9-11-28(34)36-7/h10,12-13,19,22,25-26,29H,8-9,11,14-18,20H2,1-7H3/t22-,25-,26-,29+,32+/m0/s1
InChIKeyLAVYYIQFUDBNGH-SIUUOBTRSA-N
MW557.73 g/mol
LogP6.62
Rot. Bonds8

About 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

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 (PubChem CID 110145010) has the molecular formula C32H47NO7 and a molecular weight of 557.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID110145010
Molecular FormulaC32H47NO7
Molecular Weight557.73 g/mol
Exact Mass557.34
IUPAC Nametert-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
SMILESCOC(=O)CCCOc1ccc2c(c1)O[C@](C)(CCC=C(C)C)[C@H]1C[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21
InChIInChI=1S/C32H47NO7/c1-21(2)10-8-15-32(6)25-18-22-20-33(30(35)40-31(3,4)5)16-14-26(22)38-29(25)24-13-12-23(19-27(24)39-32)37-17-9-11-28(34)36-7/h10,12-13,19,22,25-26,29H,8-9,11,14-18,20H2,1-7H3/t22-,25-,26-,29+,32+/m0/s1
InChIKeyLAVYYIQFUDBNGH-SIUUOBTRSA-N
XLogP6.62
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.73
LogP ≤ 56.62
H-Bond Donors ≤ 50
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-(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 with MolForge

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Related Compounds

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
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 (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
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
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 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
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
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
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
N-[(2S)-1-[(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-trien-14-yl]-4-methylsulfanyl-1-oxobutan-2-yl]acetamide
CID 110144495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCOc1ccc2c(c1)O[C@](C)(CCC=C(C)C)[C@H]1C[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21.
What is the InChIKey of 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?
The InChIKey is LAVYYIQFUDBNGH-SIUUOBTRSA-N. The full InChI is InChI=1S/C32H47NO7/c1-21(2)10-8-15-32(6)25-18-22-20-33(30(35)40-31(3,4)5)16-14-26(22)38-29(25)24-13-12-23(19-27(24)39-32)37-17-9-11-28(34)36-7/h10,12-13,19,22,25-26,29H,8-9,11,14-18,20H2,1-7H3/t22-,25-,26-,29+,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 557.73 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 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-(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 is sourced from PubChem (CID 110145010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).