[(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

C24H34O7 — CID 162909763

IUPAC[(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)C3
InChIInChI=1S/C24H34O7/c1-11-14-7-15(27)19-23(6)10-17(30-12(2)25)21(31-13(3)26)22(4,5)18(23)16(28)9-24(19,8-14)20(11)29/h14-19,21,27-28H,1,7-10H2,2-6H3/t14-,15-,16+,17+,18-,19+,21+,23-,24+/m1/s1
InChIKeyIXEZWULDBCFULH-VDECADCXSA-N
MW434.53 g/mol
LogP2.18
Rot. Bonds2

About [(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

[(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (PubChem CID 162909763) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID162909763
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)C3
InChIInChI=1S/C24H34O7/c1-11-14-7-15(27)19-23(6)10-17(30-12(2)25)21(31-13(3)26)22(4,5)18(23)16(28)9-24(19,8-14)20(11)29/h14-19,21,27-28H,1,7-10H2,2-6H3/t14-,15-,16+,17+,18-,19+,21+,23-,24+/m1/s1
InChIKeyIXEZWULDBCFULH-VDECADCXSA-N
XLogP2.18
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate with MolForge

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Related Compounds

[(1S,4S,6R,7S,10S,11S,13R)-6-acetyloxy-3,7-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 22524519
[(1S,3S,4S,6R,7S,9R,10S,11S,13S)-6-acetyloxy-3,7-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 102237436
[(1S,3S,4S,6R,7S,9R,10S,11R,12R,13R)-6,11-diacetyloxy-3,12-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 129259838
(3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 73046521
(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162986684
azane;dichloroplatinum;[(1R,2R,3R,4S,6R,7S,9S,10S,11S,13S)-3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11707697
[(1R,2R,3R,4S,6R,7S,9S,10S,11S,13S)-2,3,6-triacetyloxy-7-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10768649
[(1S,2R,3R,4S,6R,7S,9S,10S,11S,13R,15R)-2,3,6,11-tetraacetyloxy-13,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162855129
methyl (1S,4R,5R,9S,10R,11S,13R)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 21143850
[(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10577145
[(1R,2R,3R,4R,6S,8S,9R,10S,11S,13S)-3-acetyloxy-2,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 15381744
[(1S,3S,4R,9R,10S,13S)-5,5,9-trimethyl-14-methylidene-11,15-dioxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10247836

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The IUPAC name of [(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (CID 162909763) is [(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.
What is the SMILES notation for [(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The canonical SMILES for [(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)C3.
What is the InChIKey of [(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The InChIKey is IXEZWULDBCFULH-VDECADCXSA-N. The full InChI is InChI=1S/C24H34O7/c1-11-14-7-15(27)19-23(6)10-17(30-12(2)25)21(31-13(3)26)22(4,5)18(23)16(28)9-24(19,8-14)20(11)29/h14-19,21,27-28H,1,7-10H2,2-6H3/t14-,15-,16+,17+,18-,19+,21+,23-,24+/m1/s1.
What are the key properties of [(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
[(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate has a molecular weight of 434.53 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,6R,7S,9R,10S,11R,13S)-6-acetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is sourced from PubChem (CID 162909763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).