[(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

C32H42N6O7 — CID 53310224

IUPAC[(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NC(=O)N(C)C)([C@H](C)OC(=O)c3ccc(OC)cc3)[C@@](C)(O)[C@@]23COC(C)(C)O3)c1
InChIInChI=1S/C32H42N6O7/c1-19(2)22-11-10-12-23(17-22)34-25-26(36-37-33)32(35-28(40)38(7)8,30(6,41)31(25)18-43-29(4,5)45-31)20(3)44-27(39)21-13-15-24(42-9)16-14-21/h10-17,20,25-26,34,41H,1,18H2,2-9H3,(H,35,40)/t20-,25-,26-,30-,31+,32-/m0/s1
InChIKeyZREKMPIBIIEJDH-DXQATQMHSA-N
MW622.72 g/mol
LogP4.73
Rot. Bonds9

About [(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

[(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 (PubChem CID 53310224) has the molecular formula C32H42N6O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID53310224
Molecular FormulaC32H42N6O7
Molecular Weight622.72 g/mol
Exact Mass622.31
IUPAC Name[(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NC(=O)N(C)C)([C@H](C)OC(=O)c3ccc(OC)cc3)[C@@](C)(O)[C@@]23COC(C)(C)O3)c1
InChIInChI=1S/C32H42N6O7/c1-19(2)22-11-10-12-23(17-22)34-25-26(36-37-33)32(35-28(40)38(7)8,30(6,41)31(25)18-43-29(4,5)45-31)20(3)44-27(39)21-13-15-24(42-9)16-14-21/h10-17,20,25-26,34,41H,1,18H2,2-9H3,(H,35,40)/t20-,25-,26-,30-,31+,32-/m0/s1
InChIKeyZREKMPIBIIEJDH-DXQATQMHSA-N
XLogP4.73
TPSA167.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.72
LogP ≤ 54.73
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)-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 with MolForge

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Related Compounds

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Upjohn culture 135bt
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[(1S,2R,3R,4S,5S)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-5-[3-(1-hydroxyethyl)anilino]-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
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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
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[(1R,2S,3S,4R,5R)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1R)-1-hydroxyethyl]-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
CID 135033700
[(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,2R,3R,4S,5S)-5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1R)-1-hydroxyethyl]-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
CID 59449237
[(1S,2R,3R,4S,5S)-4-amino-5-anilino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
CID 131991517
[5-(3-acetylanilino)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1R)-1-hydroxyethyl]-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
CID 14977

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NC(=O)N(C)C)([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)-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?
The InChIKey is ZREKMPIBIIEJDH-DXQATQMHSA-N. The full InChI is InChI=1S/C32H42N6O7/c1-19(2)22-11-10-12-23(17-22)34-25-26(36-37-33)32(35-28(40)38(7)8,30(6,41)31(25)18-43-29(4,5)45-31)20(3)44-27(39)21-13-15-24(42-9)16-14-21/h10-17,20,25-26,34,41H,1,18H2,2-9H3,(H,35,40)/t20-,25-,26-,30-,31+,32-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 622.72 g/mol, XLogP of 4.73, 9 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)-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 is sourced from PubChem (CID 53310224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).