(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

C28H36O10 — CID 5099214

IUPAC(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
SMILESC=C1C(=O)C23C(OC(C)=O)CC4C(C)(C)CCC(OC(C)=O)C4(C=O)C2C(OC(C)=O)CC1C3OC(C)=O
InChIInChI=1S/C28H36O10/c1-13-18-10-19(35-14(2)30)23-27(12-29)20(26(6,7)9-8-21(27)36-15(3)31)11-22(37-16(4)32)28(23,24(13)34)25(18)38-17(5)33/h12,18-23,25H,1,8-11H2,2-7H3
InChIKeyPYYXKWSPHKCMGX-UHFFFAOYSA-N
MW532.59 g/mol
LogP2.50
Rot. Bonds5

About (2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate (PubChem CID 5099214) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is (2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate.

Molecular Properties

Compound Name(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
PubChem CID5099214
Molecular FormulaC28H36O10
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Name(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
SMILESC=C1C(=O)C23C(OC(C)=O)CC4C(C)(C)CCC(OC(C)=O)C4(C=O)C2C(OC(C)=O)CC1C3OC(C)=O
InChIInChI=1S/C28H36O10/c1-13-18-10-19(35-14(2)30)23-27(12-29)20(26(6,7)9-8-21(27)36-15(3)31)11-22(37-16(4)32)28(23,24(13)34)25(18)38-17(5)33/h12,18-23,25H,1,8-11H2,2-7H3
InChIKeyPYYXKWSPHKCMGX-UHFFFAOYSA-N
XLogP2.50
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate
CID 50741846
[(1S,2S,3S,5S,8S,9S,11R,15R,16S,18R)-3,16,18-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 98101749
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
(9,19-diacetyloxy-15-hydroxy-12-methyl-6-methylidene-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate
CID 3883069
[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate
CID 50741842
[(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11567923
[(1R,2R,4R,8R,9R,10R,11S,13R,16S)-2,11,16-triacetyloxy-13-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 95242399
[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate
CID 71676407
[(1R,2R,4R,8R,9R,10R,11S,13R,16S)-2,11,13,16-tetraacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 95242394
[(4R,8R,9R,13R)-11-acetyloxy-2,13,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 146028214
[(1R,3S,4R,5R,6R,10R,12R,13S,14S)-3,12-diacetyloxy-5,9,9,16,16-pentamethyl-18-methylidene-19-oxo-15,17-dioxapentacyclo[11.4.2.01,14.04,13.05,10]nonadecan-6-yl] acetate
CID 124767680
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-aminobutanoate
CID 155513811

Frequently Asked Questions

What is the IUPAC name of (2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The IUPAC name of (2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate (CID 5099214) is (2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate.
What is the SMILES notation for (2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The canonical SMILES for (2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate is C=C1C(=O)C23C(OC(C)=O)CC4C(C)(C)CCC(OC(C)=O)C4(C=O)C2C(OC(C)=O)CC1C3OC(C)=O.
What is the InChIKey of (2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
The InChIKey is PYYXKWSPHKCMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O10/c1-13-18-10-19(35-14(2)30)23-27(12-29)20(26(6,7)9-8-21(27)36-15(3)31)11-22(37-16(4)32)28(23,24(13)34)25(18)38-17(5)33/h12,18-23,25H,1,8-11H2,2-7H3.
What are the key properties of (2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?
(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate has a molecular weight of 532.59 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate is sourced from PubChem (CID 5099214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).