[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate

C28H40O9 — CID 118922995

IUPAC[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H]1O[C@@]12COC(C)(C)O[C@H]2[C@]1(O)C(=O)C(C)=C[C@H]13
InChIInChI=1S/C28H40O9/c1-9-12(2)21(31)36-28-17(23(28,5)6)16-20-25(35-20)11-34-24(7,8)37-22(25)27(33)15(10-13(3)18(27)29)26(16,32)14(4)19(28)30/h10,12,14-17,19-20,22,30,32-33H,9,11H2,1-8H3/t12?,14-,15+,16-,17-,19-,20+,22-,25+,26+,27-,28-/m1/s1
InChIKeyYQYLHHWIKGHFCY-AQHGINQDSA-N
MW520.62 g/mol
LogP1.51
Rot. Bonds3

About [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate

[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate (PubChem CID 118922995) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate
PubChem CID118922995
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H]1O[C@@]12COC(C)(C)O[C@H]2[C@]1(O)C(=O)C(C)=C[C@H]13
InChIInChI=1S/C28H40O9/c1-9-12(2)21(31)36-28-17(23(28,5)6)16-20-25(35-20)11-34-24(7,8)37-22(25)27(33)15(10-13(3)18(27)29)26(16,32)14(4)19(28)30/h10,12,14-17,19-20,22,30,32-33H,9,11H2,1-8H3/t12?,14-,15+,16-,17-,19-,20+,22-,25+,26+,27-,28-/m1/s1
InChIKeyYQYLHHWIKGHFCY-AQHGINQDSA-N
XLogP1.51
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate?
The IUPAC name of [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate (CID 118922995) is [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate.
What is the SMILES notation for [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate?
The canonical SMILES for [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H]1O[C@@]12COC(C)(C)O[C@H]2[C@]1(O)C(=O)C(C)=C[C@H]13.
What is the InChIKey of [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate?
The InChIKey is YQYLHHWIKGHFCY-AQHGINQDSA-N. The full InChI is InChI=1S/C28H40O9/c1-9-12(2)21(31)36-28-17(23(28,5)6)16-20-25(35-20)11-34-24(7,8)37-22(25)27(33)15(10-13(3)18(27)29)26(16,32)14(4)19(28)30/h10,12,14-17,19-20,22,30,32-33H,9,11H2,1-8H3/t12?,14-,15+,16-,17-,19-,20+,22-,25+,26+,27-,28-/m1/s1.
What are the key properties of [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate?
[(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate has a molecular weight of 520.62 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,9S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,12,16,19,19-hexamethyl-11-oxo-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-18-yl] 2-methylbutanoate is sourced from PubChem (CID 118922995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).