[(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

C29H40O9 — CID 124767680

IUPAC[(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
SMILESC=C1C(=O)[C@]23[C@H]([C@@H](OC(C)=O)C[C@@]14OC(C)(C)O[C@@H]24)[C@@]1(C)[C@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C29H40O9/c1-14-23(33)29-21(36-17(4)32)12-19-25(5,6)11-10-20(35-16(3)31)27(19,9)22(29)18(34-15(2)30)13-28(14)24(29)37-26(7,8)38-28/h18-22,24H,1,10-13H2,2-9H3/t18-,19+,20+,21+,22+,24+,27-,28+,29-/m0/s1
InChIKeyBUIOICHSTAZKPY-TWTVLTKPSA-N
MW532.63 g/mol
LogP3.66
Rot. Bonds3

About [(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

[(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 (PubChem CID 124767680) has the molecular formula C29H40O9 and a molecular weight of 532.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124767680
Molecular FormulaC29H40O9
Molecular Weight532.63 g/mol
Exact Mass532.27
IUPAC Name[(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
SMILESC=C1C(=O)[C@]23[C@H]([C@@H](OC(C)=O)C[C@@]14OC(C)(C)O[C@@H]24)[C@@]1(C)[C@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C29H40O9/c1-14-23(33)29-21(36-17(4)32)12-19-25(5,6)11-10-20(35-16(3)31)27(19,9)22(29)18(34-15(2)30)13-28(14)24(29)37-26(7,8)38-28/h18-22,24H,1,10-13H2,2-9H3/t18-,19+,20+,21+,22+,24+,27-,28+,29-/m0/s1
InChIKeyBUIOICHSTAZKPY-TWTVLTKPSA-N
XLogP3.66
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 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,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,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
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
[(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,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,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,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
(3,16,18-triacetyloxy-6,12,12-trimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 4238832

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)[C@]23[C@H]([C@@H](OC(C)=O)C[C@@]14OC(C)(C)O[C@@H]24)[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,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?
The InChIKey is BUIOICHSTAZKPY-TWTVLTKPSA-N. The full InChI is InChI=1S/C29H40O9/c1-14-23(33)29-21(36-17(4)32)12-19-25(5,6)11-10-20(35-16(3)31)27(19,9)22(29)18(34-15(2)30)13-28(14)24(29)37-26(7,8)38-28/h18-22,24H,1,10-13H2,2-9H3/t18-,19+,20+,21+,22+,24+,27-,28+,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 532.63 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124767680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).