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

C35H49NO6 — CID 167588740

IUPAC[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@H](N)CCCCCCc5ccc(C)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C35H49NO6/c1-21-12-14-24(15-13-21)10-8-6-7-9-11-27(36)31(39)42-34-18-23(3)35(41)26(29(34)32(34,4)5)17-25(20-37)19-33(40)28(35)16-22(2)30(33)38/h12-17,23,26-29,37,40-41H,6-11,18-20,36H2,1-5H3/t23-,26+,27-,28-,29-,33-,34+,35-/m1/s1
InChIKeyIDLUAIBQPDDJGB-CNUSLXELSA-N
MW579.78 g/mol
LogP4.34
Rot. Bonds10

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

[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate (PubChem CID 167588740) has the molecular formula C35H49NO6 and a molecular weight of 579.78 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate
PubChem CID167588740
Molecular FormulaC35H49NO6
Molecular Weight579.78 g/mol
Exact Mass579.36
IUPAC Name[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@H](N)CCCCCCc5ccc(C)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C35H49NO6/c1-21-12-14-24(15-13-21)10-8-6-7-9-11-27(36)31(39)42-34-18-23(3)35(41)26(29(34)32(34,4)5)17-25(20-37)19-33(40)28(35)16-22(2)30(33)38/h12-17,23,26-29,37,40-41H,6-11,18-20,36H2,1-5H3/t23-,26+,27-,28-,29-,33-,34+,35-/m1/s1
InChIKeyIDLUAIBQPDDJGB-CNUSLXELSA-N
XLogP4.34
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.78
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate?
The IUPAC name of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate (CID 167588740) is [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate.
What is the SMILES notation for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate?
The canonical SMILES for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@H](N)CCCCCCc5ccc(C)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C.
What is the InChIKey of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate?
The InChIKey is IDLUAIBQPDDJGB-CNUSLXELSA-N. The full InChI is InChI=1S/C35H49NO6/c1-21-12-14-24(15-13-21)10-8-6-7-9-11-27(36)31(39)42-34-18-23(3)35(41)26(29(34)32(34,4)5)17-25(20-37)19-33(40)28(35)16-22(2)30(33)38/h12-17,23,26-29,37,40-41H,6-11,18-20,36H2,1-5H3/t23-,26+,27-,28-,29-,33-,34+,35-/m1/s1.
What are the key properties of [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate?
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate has a molecular weight of 579.78 g/mol, XLogP of 4.34, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-amino-8-(4-methylphenyl)octanoate is sourced from PubChem (CID 167588740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).