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

C23H33NO7 — CID 173442815

IUPAC[(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(OC(=O)[C@H](C)N)[C@@H]([C@@H]3C=C(CO)C[C@@]2(O)C1=O)C4(C)C
InChIInChI=1S/C23H33NO7/c1-10-6-15-21(29,17(10)26)8-13(9-25)7-14-16-20(4,5)23(16,31-19(28)12(3)24)18(27)11(2)22(14,15)30/h6-7,11-12,14-16,18,25,27,29-30H,8-9,24H2,1-5H3/t11-,12+,14+,15-,16+,18-,21+,22-,23-/m1/s1
InChIKeyHIKGTWKGYWAGIW-JVSSSUIPSA-N
MW435.52 g/mol
LogP-0.17
Rot. Bonds3

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

[(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate (PubChem CID 173442815) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is [(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate
PubChem CID173442815
Molecular FormulaC23H33NO7
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Name[(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(OC(=O)[C@H](C)N)[C@@H]([C@@H]3C=C(CO)C[C@@]2(O)C1=O)C4(C)C
InChIInChI=1S/C23H33NO7/c1-10-6-15-21(29,17(10)26)8-13(9-25)7-14-16-20(4,5)23(16,31-19(28)12(3)24)18(27)11(2)22(14,15)30/h6-7,11-12,14-16,18,25,27,29-30H,8-9,24H2,1-5H3/t11-,12+,14+,15-,16+,18-,21+,22-,23-/m1/s1
InChIKeyHIKGTWKGYWAGIW-JVSSSUIPSA-N
XLogP-0.17
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 5-0.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate?
The IUPAC name of [(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate (CID 173442815) is [(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate.
What is the SMILES notation for [(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate?
The canonical SMILES for [(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(OC(=O)[C@H](C)N)[C@@H]([C@@H]3C=C(CO)C[C@@]2(O)C1=O)C4(C)C.
What is the InChIKey of [(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate?
The InChIKey is HIKGTWKGYWAGIW-JVSSSUIPSA-N. The full InChI is InChI=1S/C23H33NO7/c1-10-6-15-21(29,17(10)26)8-13(9-25)7-14-16-20(4,5)23(16,31-19(28)12(3)24)18(27)11(2)22(14,15)30/h6-7,11-12,14-16,18,25,27,29-30H,8-9,24H2,1-5H3/t11-,12+,14+,15-,16+,18-,21+,22-,23-/m1/s1.
What are the key properties of [(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate?
[(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate has a molecular weight of 435.52 g/mol, XLogP of -0.17, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,10S,11S,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-aminopropanoate is sourced from PubChem (CID 173442815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).