[(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

C24H32O8 — CID 59284317

IUPAC[(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1C(=O)[C@]23CC1C[C@H](O)[C@H]2C1(C)C(O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O
InChIInChI=1S/C24H32O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13?,14-,15?,16-,18-,19+,21-,23?,24-/m0/s1
InChIKeyVTMSSXBFBXBFIV-QMEQDLCXSA-N
MW448.51 g/mol
LogP1.36
Rot. Bonds2

About [(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

[(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (PubChem CID 59284317) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID59284317
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1C(=O)[C@]23CC1C[C@H](O)[C@H]2C1(C)C(O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O
InChIInChI=1S/C24H32O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13?,14-,15?,16-,18-,19+,21-,23?,24-/m0/s1
InChIKeyVTMSSXBFBXBFIV-QMEQDLCXSA-N
XLogP1.36
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The IUPAC name of [(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (CID 59284317) is [(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.
What is the SMILES notation for [(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The canonical SMILES for [(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is C=C1C(=O)[C@]23CC1C[C@H](O)[C@H]2C1(C)C(O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3OC(C)=O.
What is the InChIKey of [(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The InChIKey is VTMSSXBFBXBFIV-QMEQDLCXSA-N. The full InChI is InChI=1S/C24H32O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13?,14-,15?,16-,18-,19+,21-,23?,24-/m0/s1.
What are the key properties of [(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
[(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate has a molecular weight of 448.51 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is sourced from PubChem (CID 59284317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).