(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

C26H34O9 — CID 3883069

IUPAC(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
SMILESC=C1C(=O)C23C(OC(C)=O)CC4C5(C)CCCC4(C(O)OC5)C2C(OC(C)=O)CC1C3OC(C)=O
InChIInChI=1S/C26H34O9/c1-12-16-9-17(33-13(2)27)20-25-8-6-7-24(5,11-32-23(25)31)18(25)10-19(34-14(3)28)26(20,21(12)30)22(16)35-15(4)29/h16-20,22-23,31H,1,6-11H2,2-5H3
InChIKeyMFPFSPOVOCFXOL-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.09
Rot. Bonds3

About (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

(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 (PubChem CID 3883069) has the molecular formula C26H34O9 and a molecular weight of 490.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID3883069
Molecular FormulaC26H34O9
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name(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
SMILESC=C1C(=O)C23C(OC(C)=O)CC4C5(C)CCCC4(C(O)OC5)C2C(OC(C)=O)CC1C3OC(C)=O
InChIInChI=1S/C26H34O9/c1-12-16-9-17(33-13(2)27)20-25-8-6-7-24(5,11-32-23(25)31)18(25)10-19(34-14(3)28)26(20,21(12)30)22(16)35-15(4)29/h16-20,22-23,31H,1,6-11H2,2-5H3
InChIKeyMFPFSPOVOCFXOL-UHFFFAOYSA-N
XLogP2.09
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
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 (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 with MolForge

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Related Compounds

(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,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
[(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
(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,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
(13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate
CID 5106979
[(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
(18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 162899599
(2-acetyloxy-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 162861991
[(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] 5-aminopentanoate
CID 155525144

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)C23C(OC(C)=O)CC4C5(C)CCCC4(C(O)OC5)C2C(OC(C)=O)CC1C3OC(C)=O.
What is the InChIKey of (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?
The InChIKey is MFPFSPOVOCFXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O9/c1-12-16-9-17(33-13(2)27)20-25-8-6-7-24(5,11-32-23(25)31)18(25)10-19(34-14(3)28)26(20,21(12)30)22(16)35-15(4)29/h16-20,22-23,31H,1,6-11H2,2-5H3.
What are the key properties of (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?
(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 has a molecular weight of 490.55 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 3883069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).