Libertalide H

C16H24O5 — CID 139589839

IUPAC(1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one
SMILESC[C@]1(CC[C@@H]2[C@]3(CCC(=O)O[C@@]3([C@@H]4[C@H]([C@]2(C1)O)O4)C)C)O
InChIInChI=1S/C16H24O5/c1-13(18)6-4-9-14(2)7-5-10(17)21-15(14,3)11-12(20-11)16(9,19)8-13/h9,11-12,18-19H,4-8H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-/m1/s1
InChIKeyCBGRIGQKMAWNBD-HAAZRRINSA-N
MW296.36 g/mol
LogP0.50
Rot. Bonds

About Libertalide H

Libertalide H (PubChem CID 139589839) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one.

Molecular Properties

Compound NameLibertalide H
PubChem CID139589839
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one
SMILESC[C@]1(CC[C@@H]2[C@]3(CCC(=O)O[C@@]3([C@@H]4[C@H]([C@]2(C1)O)O4)C)C)O
InChIInChI=1S/C16H24O5/c1-13(18)6-4-9-14(2)7-5-10(17)21-15(14,3)11-12(20-11)16(9,19)8-13/h9,11-12,18-19H,4-8H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-/m1/s1
InChIKeyCBGRIGQKMAWNBD-HAAZRRINSA-N
XLogP0.50
TPSA79.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity521

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 6708587
Deacetoxy(7)-7-oxokhivorinic acid
CID 6708640
(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a,8-trihydroxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
CID 162666291
Ncgc00380931-01_C26H42O10_
CID 44715368
Methyl 15,16-dihydroxy-5,9-dimethyl-16-propan-2-yl-14-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 288353
(1R,2R,5R,12S,15R,16R,22R)-5-hydroxy-1,2,8,8,16,21,21-heptamethyl-10,20-dioxahexacyclo[13.9.0.02,12.05,11.09,11.016,22]tetracosan-19-one
CID 127030975
[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6-acetyloxy-6a-hydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate
CID 162643368
[(1S,2R,5S,7R,9S,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162648258
(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,8-dihydroxy-6a-methoxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
CID 162659737
[(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6,6a-dihydroxy-10a,12a-dimethyl-3-oxo-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-8-yl] acetate
CID 162661368
[(1S,2R,5S,7S,9R,11S,12S,17S)-2,17-dimethyl-14-oxo-8,15-dioxapentacyclo[9.8.0.02,7.07,9.012,17]nonadecan-5-yl] acetate
CID 162669890
(4aS,4bS,6R,6aR,8S,10aR,10bS,12aS)-6a,8-dihydroxy-6-methoxy-10a,12a-dimethyl-4,4a,4b,5,6,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]isochromen-3-one
CID 162672875

Frequently Asked Questions

What is the IUPAC name of Libertalide H?
The IUPAC name of Libertalide H (CID 139589839) is (1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one.
What is the SMILES notation for Libertalide H?
The canonical SMILES for Libertalide H is C[C@]1(CC[C@@H]2[C@]3(CCC(=O)O[C@@]3([C@@H]4[C@H]([C@]2(C1)O)O4)C)C)O.
What is the InChIKey of Libertalide H?
The InChIKey is CBGRIGQKMAWNBD-HAAZRRINSA-N. The full InChI is InChI=1S/C16H24O5/c1-13(18)6-4-9-14(2)7-5-10(17)21-15(14,3)11-12(20-11)16(9,19)8-13/h9,11-12,18-19H,4-8H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-/m1/s1.
What are the key properties of Libertalide H?
Libertalide H has a molecular weight of 296.36 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Libertalide H is sourced from PubChem (CID 139589839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).