[(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

C30H40O11 — CID 95242394

IUPAC[(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
SMILESC=C1C(=O)[C@@]23[C@H]([C@@H](OC(C)=O)C[C@]1(OC(C)=O)[C@H]2OC(C)=O)[C@@]1(C)[C@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C30H40O11/c1-14-25(36)30-23(39-17(4)33)12-21-27(7,8)11-10-22(38-16(3)32)28(21,9)24(30)20(37-15(2)31)13-29(14,41-19(6)35)26(30)40-18(5)34/h20-24,26H,1,10-13H2,2-9H3/t20-,21+,22+,23+,24+,26+,28-,29+,30+/m0/s1
InChIKeyYOYFIXDRWBRSOW-ZQBJOWDYSA-N
MW576.64 g/mol
LogP3.01
Rot. Bonds5

About [(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

[(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 (PubChem CID 95242394) has the molecular formula C30H40O11 and a molecular weight of 576.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID95242394
Molecular FormulaC30H40O11
Molecular Weight576.64 g/mol
Exact Mass576.26
IUPAC Name[(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
SMILESC=C1C(=O)[C@@]23[C@H]([C@@H](OC(C)=O)C[C@]1(OC(C)=O)[C@H]2OC(C)=O)[C@@]1(C)[C@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C30H40O11/c1-14-25(36)30-23(39-17(4)33)12-21-27(7,8)11-10-22(38-16(3)32)28(21,9)24(30)20(37-15(2)31)13-29(14,41-19(6)35)26(30)40-18(5)34/h20-24,26H,1,10-13H2,2-9H3/t20-,21+,22+,23+,24+,26+,28-,29+,30+/m0/s1
InChIKeyYOYFIXDRWBRSOW-ZQBJOWDYSA-N
XLogP3.01
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
[(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,4R,8R,9R,10R,11S,13R,14R,16R)-11-acetyloxy-2,16-dihydroxy-5,5,9,14-tetramethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 97182302
[(1S,2R,4R,8R,9R,10R,11S,13R,14R,16S)-11-acetyloxy-2,16-dihydroxy-5,5,9,14-tetramethyl-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 7160241
(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
[(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
[(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate
CID 162837242
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)[C@@]23[C@H]([C@@H](OC(C)=O)C[C@]1(OC(C)=O)[C@H]2OC(C)=O)[C@@]1(C)[C@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is YOYFIXDRWBRSOW-ZQBJOWDYSA-N. The full InChI is InChI=1S/C30H40O11/c1-14-25(36)30-23(39-17(4)33)12-21-27(7,8)11-10-22(38-16(3)32)28(21,9)24(30)20(37-15(2)31)13-29(14,41-19(6)35)26(30)40-18(5)34/h20-24,26H,1,10-13H2,2-9H3/t20-,21+,22+,23+,24+,26+,28-,29+,30+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 576.64 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 95242394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).