[(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate

C29H43NO8 — CID 11519421

IUPAC[(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate
SMILESCC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C29H43NO8/c1-14(2)21(30(8)9)25(34)37-24-16(4)28(36)19(22-26(6,7)29(22,24)38-17(5)32)11-18(13-31)12-27(35)20(28)10-15(3)23(27)33/h10-11,14,16,19-22,24,31,35-36H,12-13H2,1-9H3/t16-,19+,20-,21-,22-,24-,27+,28-,29-/m1/s1
InChIKeyNNQZZZKSYAIGAN-XUSXYMRCSA-N
MW533.66 g/mol
LogP1.64
Rot. Bonds6

About [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate

[(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate (PubChem CID 11519421) has the molecular formula C29H43NO8 and a molecular weight of 533.66 g/mol. Its IUPAC name is [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate
PubChem CID11519421
Molecular FormulaC29H43NO8
Molecular Weight533.66 g/mol
Exact Mass533.30
IUPAC Name[(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate
SMILESCC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C29H43NO8/c1-14(2)21(30(8)9)25(34)37-24-16(4)28(36)19(22-26(6,7)29(22,24)38-17(5)32)11-18(13-31)12-27(35)20(28)10-15(3)23(27)33/h10-11,14,16,19-22,24,31,35-36H,12-13H2,1-9H3/t16-,19+,20-,21-,22-,24-,27+,28-,29-/m1/s1
InChIKeyNNQZZZKSYAIGAN-XUSXYMRCSA-N
XLogP1.64
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate?
The IUPAC name of [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate (CID 11519421) is [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate.
What is the SMILES notation for [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate?
The canonical SMILES for [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate is CC(=O)O[C@@]12[C@H](OC(=O)[C@@H](C(C)C)N(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate?
The InChIKey is NNQZZZKSYAIGAN-XUSXYMRCSA-N. The full InChI is InChI=1S/C29H43NO8/c1-14(2)21(30(8)9)25(34)37-24-16(4)28(36)19(22-26(6,7)29(22,24)38-17(5)32)11-18(13-31)12-27(35)20(28)10-15(3)23(27)33/h10-11,14,16,19-22,24,31,35-36H,12-13H2,1-9H3/t16-,19+,20-,21-,22-,24-,27+,28-,29-/m1/s1.
What are the key properties of [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate?
[(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate has a molecular weight of 533.66 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-(dimethylamino)-3-methylbutanoate is sourced from PubChem (CID 11519421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).