(4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one

C42H49N5O7Si — CID 71514851

IUPAC(4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCOc1ccc(CN2C(=O)O[C@@H](C)[C@@]23[C@@H](N=[N+]=[N-])[C@H](Nc2cccc(C(C)=O)c2)[C@](O)(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]3(C)O)cc1
InChIInChI=1S/C42H49N5O7Si/c1-28(48)31-15-14-16-32(25-31)44-36-37(45-46-43)42(29(2)54-38(49)47(42)26-30-21-23-33(52-7)24-22-30)40(6,50)41(36,51)27-53-55(39(3,4)5,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-25,29,36-37,44,50-51H,26-27H2,1-7H3/t29-,36-,37-,40-,41+,42-/m0/s1
InChIKeyRPVNVIGSPZYKNC-JIQHPXABSA-N
MW763.97 g/mol
LogP6.21
Rot. Bonds12

About (4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one

(4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one (PubChem CID 71514851) has the molecular formula C42H49N5O7Si and a molecular weight of 763.97 g/mol. Its IUPAC name is (4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one
PubChem CID71514851
Molecular FormulaC42H49N5O7Si
Molecular Weight763.97 g/mol
Exact Mass763.34
IUPAC Name(4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCOc1ccc(CN2C(=O)O[C@@H](C)[C@@]23[C@@H](N=[N+]=[N-])[C@H](Nc2cccc(C(C)=O)c2)[C@](O)(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]3(C)O)cc1
InChIInChI=1S/C42H49N5O7Si/c1-28(48)31-15-14-16-32(25-31)44-36-37(45-46-43)42(29(2)54-38(49)47(42)26-30-21-23-33(52-7)24-22-30)40(6,50)41(36,51)27-53-55(39(3,4)5,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-25,29,36-37,44,50-51H,26-27H2,1-7H3/t29-,36-,37-,40-,41+,42-/m0/s1
InChIKeyRPVNVIGSPZYKNC-JIQHPXABSA-N
XLogP6.21
TPSA166.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.97
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one with MolForge

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Related Compounds

3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea
CID 71511946
[(1S)-1-[(1R,2R,3S,4S)-1-amino-5-azido-2,3-dihydroxy-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethyl)anilino]cyclopentyl]ethyl] 4-methoxybenzoate
CID 162535375
[(1S)-1-[(1R,2R,3S,4S)-1-amino-5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydroxy-2-methyl-4-[3-(trifluoromethyl)anilino]cyclopentyl]ethyl] 4-methoxybenzoate
CID 162535376
[(1S)-1-[(5S,6S,8R,9R)-7-azido-8-(dimethylcarbamoylamino)-9-hydroxy-2,2,9-trimethyl-6-[3-(trifluoromethyl)anilino]-1,3-dioxaspiro[4.4]nonan-8-yl]ethyl] 4-methoxybenzoate
CID 162535377
Benzyl ((1S,2R,3R,4S,5S)-5-((3-acetylphenyl)amino)-2-((S)-1-((tert-butyldimethylsilyl)oxy)ethyl)-4-(((tert-butyldiphenylsilyl)oxy)methyl)-2-(3,3-dimethylureido)-3,4-dihydroxy-3-methylcyclopentyl)carbamate
CID 102526942
benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate
CID 160477968
(4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol
CID 53310221
[(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydroxy-2-methyl-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethyl] 4-methoxybenzoate
CID 53310222
[(1S)-1-[(5S,6S,7S,8R,9R)-8-amino-7-azido-9-hydroxy-2,2,9-trimethyl-6-(3-prop-1-en-2-ylanilino)-1,3-dioxaspiro[4.4]nonan-8-yl]ethyl] 4-methoxybenzoate
CID 53310223
[(1S)-1-[(5S,6S,7S,8R,9R)-7-azido-8-(dimethylcarbamoylamino)-9-hydroxy-2,2,9-trimethyl-6-(3-prop-1-en-2-ylanilino)-1,3-dioxaspiro[4.4]nonan-8-yl]ethyl] 4-methoxybenzoate
CID 53310224
3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea
CID 71511949
(1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol
CID 71514629

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one?
The IUPAC name of (4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one (CID 71514851) is (4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one.
What is the SMILES notation for (4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one?
The canonical SMILES for (4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one is COc1ccc(CN2C(=O)O[C@@H](C)[C@@]23[C@@H](N=[N+]=[N-])[C@H](Nc2cccc(C(C)=O)c2)[C@](O)(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]3(C)O)cc1.
What is the InChIKey of (4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one?
The InChIKey is RPVNVIGSPZYKNC-JIQHPXABSA-N. The full InChI is InChI=1S/C42H49N5O7Si/c1-28(48)31-15-14-16-32(25-31)44-36-37(45-46-43)42(29(2)54-38(49)47(42)26-30-21-23-33(52-7)24-22-30)40(6,50)41(36,51)27-53-55(39(3,4)5,34-17-10-8-11-18-34)35-19-12-9-13-20-35/h8-25,29,36-37,44,50-51H,26-27H2,1-7H3/t29-,36-,37-,40-,41+,42-/m0/s1.
What are the key properties of (4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one?
(4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one has a molecular weight of 763.97 g/mol, XLogP of 6.21, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one is sourced from PubChem (CID 71514851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).