4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid

C26H35NO9 — CID 173467342

IUPAC4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid
SMILESCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(=O)CC(N)C(=O)O)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1C2(C)C
InChIInChI=1S/C26H35NO9/c1-12-6-18-24(33,21(12)30)10-15(11-35-19(29)8-17(27)22(31)32)7-16-20-23(4,5)25(20,36-14(3)28)9-13(2)26(16,18)34/h6-7,13,16-18,20,33-34H,8-11,27H2,1-5H3,(H,31,32)/t13-,16+,17?,18-,20+,24-,25+,26-/m1/s1
InChIKeyCTMFVPFJOABZLO-NWQWKQJPSA-N
MW505.56 g/mol
LogP0.88
Rot. Bonds6

About 4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid

4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid (PubChem CID 173467342) has the molecular formula C26H35NO9 and a molecular weight of 505.56 g/mol. Its IUPAC name is 4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid
PubChem CID173467342
Molecular FormulaC26H35NO9
Molecular Weight505.56 g/mol
Exact Mass505.23
IUPAC Name4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid
SMILESCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(=O)CC(N)C(=O)O)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1C2(C)C
InChIInChI=1S/C26H35NO9/c1-12-6-18-24(33,21(12)30)10-15(11-35-19(29)8-17(27)22(31)32)7-16-20-23(4,5)25(20,36-14(3)28)9-13(2)26(16,18)34/h6-7,13,16-18,20,33-34H,8-11,27H2,1-5H3,(H,31,32)/t13-,16+,17?,18-,20+,24-,25+,26-/m1/s1
InChIKeyCTMFVPFJOABZLO-NWQWKQJPSA-N
XLogP0.88
TPSA173.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid (CID 173467342) is 4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid is CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(=O)CC(N)C(=O)O)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]1C2(C)C.
What is the InChIKey of 4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid?
The InChIKey is CTMFVPFJOABZLO-NWQWKQJPSA-N. The full InChI is InChI=1S/C26H35NO9/c1-12-6-18-24(33,21(12)30)10-15(11-35-19(29)8-17(27)22(31)32)7-16-20-23(4,5)25(20,36-14(3)28)9-13(2)26(16,18)34/h6-7,13,16-18,20,33-34H,8-11,27H2,1-5H3,(H,31,32)/t13-,16+,17?,18-,20+,24-,25+,26-/m1/s1.
What are the key properties of 4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid?
4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid has a molecular weight of 505.56 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,6R,10S,11S,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methoxy]-2-amino-4-oxobutanoic acid is sourced from PubChem (CID 173467342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).