[(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

C29H37N5O6 — CID 53310223

IUPAC[(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N)([C@H](C)OC(=O)c3ccc(OC)cc3)[C@@](C)(O)[C@@]23COC(C)(C)O3)c1
InChIInChI=1S/C29H37N5O6/c1-17(2)20-9-8-10-21(15-20)32-23-24(33-34-31)29(30,27(6,36)28(23)16-38-26(4,5)40-28)18(3)39-25(35)19-11-13-22(37-7)14-12-19/h8-15,18,23-24,32,36H,1,16,30H2,2-7H3/t18-,23-,24-,27-,28+,29-/m0/s1
InChIKeyDLFQZRXVHJATIJ-CXTNVLNBSA-N
MW551.64 g/mol
LogP4.42
Rot. Bonds8

About [(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

[(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 (PubChem CID 53310223) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID53310223
Molecular FormulaC29H37N5O6
Molecular Weight551.64 g/mol
Exact Mass551.27
IUPAC Name[(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N)([C@H](C)OC(=O)c3ccc(OC)cc3)[C@@](C)(O)[C@@]23COC(C)(C)O3)c1
InChIInChI=1S/C29H37N5O6/c1-17(2)20-9-8-10-21(15-20)32-23-24(33-34-31)29(30,27(6,36)28(23)16-38-26(4,5)40-28)18(3)39-25(35)19-11-13-22(37-7)14-12-19/h8-15,18,23-24,32,36H,1,16,30H2,2-7H3/t18-,23-,24-,27-,28+,29-/m0/s1
InChIKeyDLFQZRXVHJATIJ-CXTNVLNBSA-N
XLogP4.42
TPSA161.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.42
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate
CID 139092438
[(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
[(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)-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
(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
[(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethyl] 4-methoxybenzoate
CID 71515054
(2S)-2-[(5S,6S,7S,8S,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]-1-(4-methoxyphenyl)propan-1-one
CID 101792504

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N)([C@H](C)OC(=O)c3ccc(OC)cc3)[C@@](C)(O)[C@@]23COC(C)(C)O3)c1.
What is the InChIKey of [(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?
The InChIKey is DLFQZRXVHJATIJ-CXTNVLNBSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-17(2)20-9-8-10-21(15-20)32-23-24(33-34-31)29(30,27(6,36)28(23)16-38-26(4,5)40-28)18(3)39-25(35)19-11-13-22(37-7)14-12-19/h8-15,18,23-24,32,36H,1,16,30H2,2-7H3/t18-,23-,24-,27-,28+,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 551.64 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 53310223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).