[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C28H40O10 — CID 10744913

IUPAC[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C28H40O10/c1-12-19(33)10-18-24(36-15(4)30)23-13(2)20(34)11-21(35-14(3)29)28(23,9)26(38-17(6)32)25(37-16(5)31)22(12)27(18,7)8/h18-21,23-26,33-34H,2,10-11H2,1,3-9H3/t18-,19-,20-,21-,23-,24+,25+,26-,28+/m0/s1
InChIKeyFUBMOVYEQAHKMA-WDKHEYHYSA-N
MW536.62 g/mol
LogP2.39
Rot. Bonds4

About [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 10744913) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID10744913
Molecular FormulaC28H40O10
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C28H40O10/c1-12-19(33)10-18-24(36-15(4)30)23-13(2)20(34)11-21(35-14(3)29)28(23,9)26(38-17(6)32)25(37-16(5)31)22(12)27(18,7)8/h18-21,23-26,33-34H,2,10-11H2,1,3-9H3/t18-,19-,20-,21-,23-,24+,25+,26-,28+/m0/s1
InChIKeyFUBMOVYEQAHKMA-WDKHEYHYSA-N
XLogP2.39
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 10744913) is [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is FUBMOVYEQAHKMA-WDKHEYHYSA-N. The full InChI is InChI=1S/C28H40O10/c1-12-19(33)10-18-24(36-15(4)30)23-13(2)20(34)11-21(35-14(3)29)28(23,9)26(38-17(6)32)25(37-16(5)31)22(12)27(18,7)8/h18-21,23-26,33-34H,2,10-11H2,1,3-9H3/t18-,19-,20-,21-,23-,24+,25+,26-,28+/m0/s1.
What are the key properties of [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 536.62 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 10744913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).