[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate

C28H35NO7 — CID 72946076

IUPAC[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H35NO7/c1-13-11-27-14(2)9-17-21(26(17,3)4)16(23(27)32)10-15(12-30)22(31)28(27,34)24(13)36-25(33)20-18(29)7-6-8-19(20)35-5/h6-8,10-11,14,16-17,21-22,24,30-31,34H,9,12,29H2,1-5H3/t14-,16+,17-,21+,22-,24+,27-,28+/m1/s1
InChIKeyVZSUJGJGPSXMHB-BVILSJADSA-N
MW497.59 g/mol
LogP2.27
Rot. Bonds4

About [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate

[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate (PubChem CID 72946076) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate.

Molecular Properties

Compound Name[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate
PubChem CID72946076
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Name[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate
SMILESCOc1cccc(N)c1C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C28H35NO7/c1-13-11-27-14(2)9-17-21(26(17,3)4)16(23(27)32)10-15(12-30)22(31)28(27,34)24(13)36-25(33)20-18(29)7-6-8-19(20)35-5/h6-8,10-11,14,16-17,21-22,24,30-31,34H,9,12,29H2,1-5H3/t14-,16+,17-,21+,22-,24+,27-,28+/m1/s1
InChIKeyVZSUJGJGPSXMHB-BVILSJADSA-N
XLogP2.27
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate with MolForge

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Related Compounds

[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-ethyl-6-fluorobenzoate
CID 158041058
[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-chloro-6-methylbenzoate
CID 72945882
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-methyl-1,2,5-oxadiazole-3-carboxylate
CID 57411807
[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-tert-butyl-3,5-dimethylpyrazole-4-carboxylate
CID 130293746
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1H-indole-7-carboxylate
CID 57410987
[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylindazole-3-carboxylate
CID 130293672
[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate
CID 171320151
[(1S,4S,5S,6R,9S,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3-phenylthiophene-2-carboxylate
CID 173382925
[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-fluorobenzoate
CID 129158766
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate
CID 57410498
[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
CID 58470972
[(4S,5S,6R,9R,10R,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] benzoate
CID 102170523

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate?
The IUPAC name of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate (CID 72946076) is [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate.
What is the SMILES notation for [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate?
The canonical SMILES for [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate is COc1cccc(N)c1C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate?
The InChIKey is VZSUJGJGPSXMHB-BVILSJADSA-N. The full InChI is InChI=1S/C28H35NO7/c1-13-11-27-14(2)9-17-21(26(17,3)4)16(23(27)32)10-15(12-30)22(31)28(27,34)24(13)36-25(33)20-18(29)7-6-8-19(20)35-5/h6-8,10-11,14,16-17,21-22,24,30-31,34H,9,12,29H2,1-5H3/t14-,16+,17-,21+,22-,24+,27-,28+/m1/s1.
What are the key properties of [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate?
[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate has a molecular weight of 497.59 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-amino-6-methoxybenzoate is sourced from PubChem (CID 72946076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).