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

C26H38O9 — CID 10577146

IUPAC[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C26H38O9/c1-11-17(30)10-19(31)26(8)21(11)22(34-14(4)28)16-9-18(33-13(3)27)12(2)20(25(16,6)7)23(24(26)32)35-15(5)29/h16-19,21-24,30-32H,1,9-10H2,2-8H3/t16-,17-,18-,19-,21-,22+,23+,24-,26+/m0/s1
InChIKeyZIHCGJQDXQPBAN-SQEMUNBASA-N
MW494.58 g/mol
LogP1.82
Rot. Bonds3

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

[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 10577146) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID10577146
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](O)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C26H38O9/c1-11-17(30)10-19(31)26(8)21(11)22(34-14(4)28)16-9-18(33-13(3)27)12(2)20(25(16,6)7)23(24(26)32)35-15(5)29/h16-19,21-24,30-32H,1,9-10H2,2-8H3/t16-,17-,18-,19-,21-,22+,23+,24-,26+/m0/s1
InChIKeyZIHCGJQDXQPBAN-SQEMUNBASA-N
XLogP1.82
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Related Compounds

(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447
(2,5,7,9-tetrahydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78201088
[9-acetyloxy-2,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-(2-oxopropyl)-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 162841132
(2,10,13-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-(methylamino)-3-phenylpropanoate
CID 85407801
[(1R,3R,8S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-acetyloxy-3-(dimethylamino)-3-phenylpropanoate
CID 22210047
[(1R,2R,3S,5S,8S,10S,13S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 139031018
[2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-(3-phenylprop-2-enoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 75013033
(5,7,9,10,13-pentaacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl)methyl acetate
CID 78385523
[(1R,2R,3S,5S,8S,10S)-2-acetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 102348634
[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
CID 163106200
[(1R,2R,3R,5S,7R,8S,9R,10R)-10-acetyloxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
CID 163035600
(4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate
CID 162989855

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 10577146) is [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-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)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1[C@@H](O)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=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)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is ZIHCGJQDXQPBAN-SQEMUNBASA-N. The full InChI is InChI=1S/C26H38O9/c1-11-17(30)10-19(31)26(8)21(11)22(34-14(4)28)16-9-18(33-13(3)27)12(2)20(25(16,6)7)23(24(26)32)35-15(5)29/h16-19,21-24,30-32H,1,9-10H2,2-8H3/t16-,17-,18-,19-,21-,22+,23+,24-,26+/m0/s1.
What are the key properties of [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 494.58 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 10577146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).