[(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate

C22H30O9 — CID 102382579

IUPAC[(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
SMILESC=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@@](C)(COC(C)=O)[C@H](O)C[C@H]2O
InChIInChI=1S/C22H30O9/c1-9-11-4-12(24)15-20-8-31-22(29,21(15,6-11)17(9)27)18(28)16(20)19(3,7-30-10(2)23)13(25)5-14(20)26/h11-16,18,24-26,28-29H,1,4-8H2,2-3H3/t11-,12-,13-,14-,15+,16-,18+,19+,20+,21+,22-/m1/s1
InChIKeyHBHDFCQEBUVCSW-NQANSCNTSA-N
MW438.47 g/mol
LogP-1.11
Rot. Bonds2

About [(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate

[(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate (PubChem CID 102382579) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is [(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
PubChem CID102382579
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name[(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
SMILESC=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@@](C)(COC(C)=O)[C@H](O)C[C@H]2O
InChIInChI=1S/C22H30O9/c1-9-11-4-12(24)15-20-8-31-22(29,21(15,6-11)17(9)27)18(28)16(20)19(3,7-30-10(2)23)13(25)5-14(20)26/h11-16,18,24-26,28-29H,1,4-8H2,2-3H3/t11-,12-,13-,14-,15+,16-,18+,19+,20+,21+,22-/m1/s1
InChIKeyHBHDFCQEBUVCSW-NQANSCNTSA-N
XLogP-1.11
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate with MolForge

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Related Compounds

[(1S,2S,3R,5R,8S,9S,10S,11R,12R,15S)-3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70698031
[(1S,2S,3R,5S,8R,9S,10S,11R,12R,15S)-3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 177449385
(1S,2S,8S,9S,11R)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 154790650
[(1R,2S,3R,5R,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70697969
[(1R,2S,3R,5S,8S,9S,10S,11R,12R,15R)-3-acetyloxy-9,10,15-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 102317170
[(1S,2S,3S,5S,8S,9S,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162896411
[(1S,8S,9S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 146159737
(1R,2R,5S,8R,9R,10R,11S,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 125463152
(1S,2S,5S,8S,9R,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 124636605
[(1R,2S,3S,5S,8S,9R,11R,15S)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 162858820
[(1S,9R)-11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate
CID 146159850
[(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 91895323

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate?
The IUPAC name of [(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate (CID 102382579) is [(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate?
The canonical SMILES for [(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate is C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@@](C)(COC(C)=O)[C@H](O)C[C@H]2O.
What is the InChIKey of [(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate?
The InChIKey is HBHDFCQEBUVCSW-NQANSCNTSA-N. The full InChI is InChI=1S/C22H30O9/c1-9-11-4-12(24)15-20-8-31-22(29,21(15,6-11)17(9)27)18(28)16(20)19(3,7-30-10(2)23)13(25)5-14(20)26/h11-16,18,24-26,28-29H,1,4-8H2,2-3H3/t11-,12-,13-,14-,15+,16-,18+,19+,20+,21+,22-/m1/s1.
What are the key properties of [(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate?
[(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate has a molecular weight of 438.47 g/mol, XLogP of -1.11, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,5S,8S,9S,10S,11R,12S,13R,15R)-3,9,10,13,15-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate is sourced from PubChem (CID 102382579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).