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

C22H34O5 — CID 11749273

IUPAC[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4[C@@H](OC(C)=O)C[C@@]3(C2)[C@@H]1O
InChIInChI=1S/C22H34O5/c1-11-13-8-14(24)17-21(5)7-6-16(25)20(3,4)18(21)15(27-12(2)23)10-22(17,9-13)19(11)26/h13-19,24-26H,1,6-10H2,2-5H3/t13-,14+,15+,16+,17+,18-,19-,21+,22-/m1/s1
InChIKeyRFLGSMZAAFHRHD-IZTARADCSA-N
MW378.51 g/mol
LogP2.43
Rot. Bonds1

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

[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (PubChem CID 11749273) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID11749273
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4[C@@H](OC(C)=O)C[C@@]3(C2)[C@@H]1O
InChIInChI=1S/C22H34O5/c1-11-13-8-14(24)17-21(5)7-6-16(25)20(3,4)18(21)15(27-12(2)23)10-22(17,9-13)19(11)26/h13-19,24-26H,1,6-10H2,2-5H3/t13-,14+,15+,16+,17+,18-,19-,21+,22-/m1/s1
InChIKeyRFLGSMZAAFHRHD-IZTARADCSA-N
XLogP2.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
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[(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
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[(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 59284374
[(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
[(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate
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[(1R,2R,3R,4R,6S,8S,9R,10S,11S,13R,15R)-2,15-diacetyloxy-3,6,8-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
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[(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate
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CID 11439459
N-[(1R,4S,5R,9R,10S,11S,13R,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]pyrrolidine-1-carboxamide
CID 73347508

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The IUPAC name of [(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (CID 11749273) is [(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.
What is the SMILES notation for [(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The canonical SMILES for [(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@H]4[C@@H](OC(C)=O)C[C@@]3(C2)[C@@H]1O.
What is the InChIKey of [(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The InChIKey is RFLGSMZAAFHRHD-IZTARADCSA-N. The full InChI is InChI=1S/C22H34O5/c1-11-13-8-14(24)17-21(5)7-6-16(25)20(3,4)18(21)15(27-12(2)23)10-22(17,9-13)19(11)26/h13-19,24-26H,1,6-10H2,2-5H3/t13-,14+,15+,16+,17+,18-,19-,21+,22-/m1/s1.
What are the key properties of [(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate has a molecular weight of 378.51 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is sourced from PubChem (CID 11749273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).