1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid

C30H42O12 — CID 23627793

IUPAC1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid
SMILESCCC(C)C(=O)OC1C(C)C2(O)C(C3OC3(C(=O)O)C(O)C3(O)C(=O)C4(C)OC4C32)C2C(C)(C)C12OC(=O)C(C)CC
InChIInChI=1S/C30H42O12/c1-9-11(3)20(31)39-17-13(5)27(37)14(15-25(6,7)30(15,17)42-21(32)12(4)10-2)18-29(41-18,24(35)36)23(34)28(38)16(27)19-26(8,40-19)22(28)33/h11-19,23,34,37-38H,9-10H2,1-8H3,(H,35,36)
InChIKeyAHOSVTVMEMNFRC-UHFFFAOYSA-N
MW594.65 g/mol
LogP0.61
Rot. Bonds7

About 1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid

1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid (PubChem CID 23627793) has the molecular formula C30H42O12 and a molecular weight of 594.65 g/mol. Its IUPAC name is 1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid.

Molecular Properties

Compound Name1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid
PubChem CID23627793
Molecular FormulaC30H42O12
Molecular Weight594.65 g/mol
Exact Mass594.27
IUPAC Name1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid
SMILESCCC(C)C(=O)OC1C(C)C2(O)C(C3OC3(C(=O)O)C(O)C3(O)C(=O)C4(C)OC4C32)C2C(C)(C)C12OC(=O)C(C)CC
InChIInChI=1S/C30H42O12/c1-9-11(3)20(31)39-17-13(5)27(37)14(15-25(6,7)30(15,17)42-21(32)12(4)10-2)18-29(41-18,24(35)36)23(34)28(38)16(27)19-26(8,40-19)22(28)33/h11-19,23,34,37-38H,9-10H2,1-8H3,(H,35,36)
InChIKeyAHOSVTVMEMNFRC-UHFFFAOYSA-N
XLogP0.61
TPSA192.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid?
The IUPAC name of 1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid (CID 23627793) is 1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid.
What is the SMILES notation for 1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid?
The canonical SMILES for 1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid is CCC(C)C(=O)OC1C(C)C2(O)C(C3OC3(C(=O)O)C(O)C3(O)C(=O)C4(C)OC4C32)C2C(C)(C)C12OC(=O)C(C)CC.
What is the InChIKey of 1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid?
The InChIKey is AHOSVTVMEMNFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O12/c1-9-11(3)20(31)39-17-13(5)27(37)14(15-25(6,7)30(15,17)42-21(32)12(4)10-2)18-29(41-18,24(35)36)23(34)28(38)16(27)19-26(8,40-19)22(28)33/h11-19,23,34,37-38H,9-10H2,1-8H3,(H,35,36).
What are the key properties of 1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid?
1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid has a molecular weight of 594.65 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,8-trihydroxy-5,14,14,17-tetramethyl-15,16-bis(2-methylbutanoyloxy)-6-oxo-4,10-dioxahexacyclo[10.5.0.02,7.03,5.09,11.013,15]heptadecane-9-carboxylic acid is sourced from PubChem (CID 23627793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).