[(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] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate

C35H47F2NO6 — CID 166510706

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] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)C(N)CCCCCCc5ccc(C(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C35H47F2NO6/c1-20-15-27-33(42,29(20)40)18-23(19-39)16-25-28-32(3,4)34(28,17-21(2)35(25,27)43)44-31(41)26(38)10-8-6-5-7-9-22-11-13-24(14-12-22)30(36)37/h11-16,21,25-28,30,39,42-43H,5-10,17-19,38H2,1-4H3/t21-,25+,26?,27-,28-,33-,34+,35-/m1/s1
InChIKeyMWAORISFTLJGBK-HMDMDMQESA-N
MW615.76 g/mol
LogP4.97
Rot. Bonds11

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] 2-amino-8-[4-(difluoromethyl)phenyl]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] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate (PubChem CID 166510706) has the molecular formula C35H47F2NO6 and a molecular weight of 615.76 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] 2-amino-8-[4-(difluoromethyl)phenyl]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] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate
PubChem CID166510706
Molecular FormulaC35H47F2NO6
Molecular Weight615.76 g/mol
Exact Mass615.34
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] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate
SMILESCC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)C(N)CCCCCCc5ccc(C(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIInChI=1S/C35H47F2NO6/c1-20-15-27-33(42,29(20)40)18-23(19-39)16-25-28-32(3,4)34(28,17-21(2)35(25,27)43)44-31(41)26(38)10-8-6-5-7-9-22-11-13-24(14-12-22)30(36)37/h11-16,21,25-28,30,39,42-43H,5-10,17-19,38H2,1-4H3/t21-,25+,26?,27-,28-,33-,34+,35-/m1/s1
InChIKeyMWAORISFTLJGBK-HMDMDMQESA-N
XLogP4.97
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.76
LogP ≤ 54.97
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] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate with MolForge

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Related Compounds

[(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
[(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] (2S)-2-amino-8-(4-methylphenyl)octanoate
CID 167588741
[(3aR,6aS,8R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate
CID 167272607
[(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] 3-phenylpropanoate
CID 50903190
[(1R,2S,6R,10S,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] acetate
CID 123232701
[(1R,2S,6R,10S,11S,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-3-(1H-indol-3-yl)propanoate
CID 174031018
[(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] (2S)-2-amino-10-phenyldecanoate;[(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-10-phenyldecanoate;[(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] 2-amino-10-phenyldecanoate;[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-(trityloxymethyl)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methyl-10-phenyldecanoate;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-10-phenyldecanoic acid;(1R,2S,6R,10S,11R,13S,15R)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-8-(trityloxymethyl)tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 167677955
[(1R,2R,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] hexadecanoate
CID 98051768
[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] hexanoate
CID 53462988
[(6R)-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] (Z)-2-methylbut-2-enoate
CID 5388160
[(1S,2R,6S,10R,11S,13R,15S)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate
CID 133126417
[(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] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 166510709

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] 2-amino-8-[4-(difluoromethyl)phenyl]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] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate (CID 166510706) 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] 2-amino-8-[4-(difluoromethyl)phenyl]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] 2-amino-8-[4-(difluoromethyl)phenyl]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] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate is CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)C(N)CCCCCCc5ccc(C(F)F)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] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate?
The InChIKey is MWAORISFTLJGBK-HMDMDMQESA-N. The full InChI is InChI=1S/C35H47F2NO6/c1-20-15-27-33(42,29(20)40)18-23(19-39)16-25-28-32(3,4)34(28,17-21(2)35(25,27)43)44-31(41)26(38)10-8-6-5-7-9-22-11-13-24(14-12-22)30(36)37/h11-16,21,25-28,30,39,42-43H,5-10,17-19,38H2,1-4H3/t21-,25+,26?,27-,28-,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] 2-amino-8-[4-(difluoromethyl)phenyl]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] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate has a molecular weight of 615.76 g/mol, XLogP of 4.97, 11 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] 2-amino-8-[4-(difluoromethyl)phenyl]octanoate is sourced from PubChem (CID 166510706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).