[(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

C26H36O9 — CID 129259838

IUPAC[(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
SMILESC=C1C(=O)[C@]23C[C@H]1[C@@H](O)[C@H](OC(C)=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/C26H36O9/c1-11-15-8-26(22(11)32)9-16(30)20-24(5,6)23(35-14(4)29)17(33-12(2)27)10-25(20,7)21(26)19(18(15)31)34-13(3)28/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18-,19+,20-,21+,23+,25-,26+/m1/s1
InChIKeyUHLMTZNYSRDSIO-CDQISHHMSA-N
MW492.57 g/mol
LogP1.72
Rot. Bonds3

About [(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

[(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 (PubChem CID 129259838) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129259838
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name[(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
SMILESC=C1C(=O)[C@]23C[C@H]1[C@@H](O)[C@H](OC(C)=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/C26H36O9/c1-11-15-8-26(22(11)32)9-16(30)20-24(5,6)23(35-14(4)29)17(33-12(2)27)10-25(20,7)21(26)19(18(15)31)34-13(3)28/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18-,19+,20-,21+,23+,25-,26+/m1/s1
InChIKeyUHLMTZNYSRDSIO-CDQISHHMSA-N
XLogP1.72
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 51.72
H-Bond Donors ≤ 52
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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)[C@]23C[C@H]1[C@@H](O)[C@H](OC(C)=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,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?
The InChIKey is UHLMTZNYSRDSIO-CDQISHHMSA-N. The full InChI is InChI=1S/C26H36O9/c1-11-15-8-26(22(11)32)9-16(30)20-24(5,6)23(35-14(4)29)17(33-12(2)27)10-25(20,7)21(26)19(18(15)31)34-13(3)28/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18-,19+,20-,21+,23+,25-,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 492.57 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129259838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).