[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

C25H36O5 — CID 162856049

IUPAC[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
SMILESCC=C(C=O)[C@H]1[C@@H](OC(C)=O)[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]13C
InChIInChI=1S/C25H36O5/c1-5-15(13-26)20-21(29-14(2)27)22-25(30-22)19-7-6-16-12-17(28)8-10-23(16,3)18(19)9-11-24(20,25)4/h5,13,16-22,28H,6-12H2,1-4H3/t16-,17+,18+,19-,20+,21-,22-,23+,24-,25-/m1/s1
InChIKeyCQIQFZVEWSZZEF-WERPUHRYSA-N
MW416.56 g/mol
LogP3.82
Rot. Bonds3

About [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (PubChem CID 162856049) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
PubChem CID162856049
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
SMILESCC=C(C=O)[C@H]1[C@@H](OC(C)=O)[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]13C
InChIInChI=1S/C25H36O5/c1-5-15(13-26)20-21(29-14(2)27)22-25(30-22)19-7-6-16-12-17(28)8-10-23(16,3)18(19)9-11-24(20,25)4/h5,13,16-22,28H,6-12H2,1-4H3/t16-,17+,18+,19-,20+,21-,22-,23+,24-,25-/m1/s1
InChIKeyCQIQFZVEWSZZEF-WERPUHRYSA-N
XLogP3.82
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate with MolForge

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Related Compounds

[14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 162856048
methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate
CID 10297542
[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 11969542
[9,14-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 73300644
[(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 71726248
methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate
CID 4678001
5-[(1S,2S,4S,6R,7R,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 124744704
5-[(1S,2R,4S,6S,7S,10R,11R,14R,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 154831992
[7,11-dimethyl-6-(6-oxopyran-3-yl)-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 73231615
4-O-[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 1-O-methyl butanedioate
CID 163037743
1-[(1S,2R,4R,6R,7S,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-6-yl]ethanone
CID 124746654
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]ethanone
CID 132529529

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The IUPAC name of [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (CID 162856049) is [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.
What is the SMILES notation for [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The canonical SMILES for [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is CC=C(C=O)[C@H]1[C@@H](OC(C)=O)[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]13C.
What is the InChIKey of [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
The InChIKey is CQIQFZVEWSZZEF-WERPUHRYSA-N. The full InChI is InChI=1S/C25H36O5/c1-5-15(13-26)20-21(29-14(2)27)22-25(30-22)19-7-6-16-12-17(28)8-10-23(16,3)18(19)9-11-24(20,25)4/h5,13,16-22,28H,6-12H2,1-4H3/t16-,17+,18+,19-,20+,21-,22-,23+,24-,25-/m1/s1.
What are the key properties of [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?
[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate has a molecular weight of 416.56 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is sourced from PubChem (CID 162856049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).