[(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate

C24H36O7 — CID 163110933

IUPAC[(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate
SMILESC=C1C[C@@H]2O[C@H]3[C@H]4C(C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)[C@H](OC(C)=O)C[C@H]1O
InChIInChI=1S/C24H36O7/c1-11-8-18-21-20-16(7-12(2)22(21)30-15(5)26)13(3)10-28-24(6,23(20)31-18)19(9-17(11)27)29-14(4)25/h12-13,16-23,27H,1,7-10H2,2-6H3/t12-,13+,16?,17-,18+,19-,20+,21+,22-,23+,24+/m1/s1
InChIKeyLTOPWTJCEOWJJY-RIWKWTLRSA-N
MW436.55 g/mol
LogP2.64
Rot. Bonds2

About [(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate

[(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate (PubChem CID 163110933) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate
PubChem CID163110933
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate
SMILESC=C1C[C@@H]2O[C@H]3[C@H]4C(C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)[C@H](OC(C)=O)C[C@H]1O
InChIInChI=1S/C24H36O7/c1-11-8-18-21-20-16(7-12(2)22(21)30-15(5)26)13(3)10-28-24(6,23(20)31-18)19(9-17(11)27)29-14(4)25/h12-13,16-23,27H,1,7-10H2,2-6H3/t12-,13+,16?,17-,18+,19-,20+,21+,22-,23+,24+/m1/s1
InChIKeyLTOPWTJCEOWJJY-RIWKWTLRSA-N
XLogP2.64
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4R,5R,8R,11S)-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 44566450
[(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 163013013
[(1S,5R,11S,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 146033142
[(1S,5R,7S,11S,17S)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 42619010
[(1R,2R,3S,4S,5S,11R,14Z,17R)-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] acetate
CID 134940978
[(2S,3R,4R,5R,8R,11S,15S)-15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 44566458
[(1S,2S,3R,4R,5R,7R,8R,11S,14R,15Z,17S)-14-hydroxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-15-en-4-yl] acetate
CID 163014415
(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
CID 14061136
[(2S,3R,4R,8R,11S,12R)-4,14-dihydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
CID 163019125
[(1R,2R,3S,4R,7R,8S,12S,17R)-4-hydroxy-4,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
CID 134827982
[(1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-acetyloxypropan-2-yl]-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-10-yl] butanoate
CID 71574093
[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate
CID 71467208

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate?
The IUPAC name of [(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate (CID 163110933) is [(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate is C=C1C[C@@H]2O[C@H]3[C@H]4C(C[C@@H](C)[C@@H](OC(C)=O)[C@H]42)[C@@H](C)CO[C@@]3(C)[C@H](OC(C)=O)C[C@H]1O.
What is the InChIKey of [(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate?
The InChIKey is LTOPWTJCEOWJJY-RIWKWTLRSA-N. The full InChI is InChI=1S/C24H36O7/c1-11-8-18-21-20-16(7-12(2)22(21)30-15(5)26)13(3)10-28-24(6,23(20)31-18)19(9-17(11)27)29-14(4)25/h12-13,16-23,27H,1,7-10H2,2-6H3/t12-,13+,16?,17-,18+,19-,20+,21+,22-,23+,24+/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate?
[(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate has a molecular weight of 436.55 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5R,8R,11S,12R,14R,17S)-4-acetyloxy-14-hydroxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] acetate is sourced from PubChem (CID 163110933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).