[(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

C28H44O7 — CID 163019125

IUPAC[(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
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)[C@H](OC(=O)CCCCCCC)CC1O
InChIInChI=1S/C28H44O7/c1-6-7-8-9-10-11-22(30)34-21-15-19(29)16(2)14-20-24-23-18(12-13-27(24,4)32)17(3)26(31)35-28(21,5)25(23)33-20/h17-21,23-25,29,32H,2,6-15H2,1,3-5H3/t17-,18?,19?,20?,21-,23+,24+,25?,27-,28+/m1/s1
InChIKeyBSGHPVXUHAMISR-NVYYOHCQSA-N
MW492.65 g/mol
LogP4.08
Rot. Bonds7

About [(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

[(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 (PubChem CID 163019125) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163019125
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name[(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
SMILESC=C1CC2OC3[C@H]4C(CC[C@@](C)(O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)[C@H](OC(=O)CCCCCCC)CC1O
InChIInChI=1S/C28H44O7/c1-6-7-8-9-10-11-22(30)34-21-15-19(29)16(2)14-20-24-23-18(12-13-27(24,4)32)17(3)26(31)35-28(21,5)25(23)33-20/h17-21,23-25,29,32H,2,6-15H2,1,3-5H3/t17-,18?,19?,20?,21-,23+,24+,25?,27-,28+/m1/s1
InChIKeyBSGHPVXUHAMISR-NVYYOHCQSA-N
XLogP4.08
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.08
H-Bond Donors ≤ 52
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 [(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 with MolForge

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Related Compounds

[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-4-hydroxy-4,8,11-trimethyl-15-methylidene-12-octanoyloxy-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-14-yl] octanoate
CID 163126329
[(1S,2S,3R,4R,7R,8R,11S,12R,14R,17S)-14-hydroperoxy-4-hydroxy-4,8,11-trimethyl-15-methylidene-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
CID 163129705
[(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
[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 11112959
[(1S,2R,3S,4S,7R,8S,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 163028285
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate
CID 163107020
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate
CID 163112851
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate
CID 51032480
[(1S,2R,3S,6S,7S,8S,9S,12R)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 162880400
[(1R,2R,3R,7R,8S,9S,10S,11S,14R)-14-butanoyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] hexadecanoate
CID 71574043
[(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,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 51032481

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC2OC3[C@H]4C(CC[C@@](C)(O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)[C@H](OC(=O)CCCCCCC)CC1O.
What is the InChIKey of [(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?
The InChIKey is BSGHPVXUHAMISR-NVYYOHCQSA-N. The full InChI is InChI=1S/C28H44O7/c1-6-7-8-9-10-11-22(30)34-21-15-19(29)16(2)14-20-24-23-18(12-13-27(24,4)32)17(3)26(31)35-28(21,5)25(23)33-20/h17-21,23-25,29,32H,2,6-15H2,1,3-5H3/t17-,18?,19?,20?,21-,23+,24+,25?,27-,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 492.65 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163019125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).