1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C30H50O3 — CID 89483457

IUPAC1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESCC1CC(O)C(C)(C)C2CCC3(C)C4CCC5(C(=O)O)CCC(C(C)(C)C)C5C4CCC3C12
InChIInChI=1S/C30H50O3/c1-17-16-23(31)28(5,6)20-10-13-29(7)19-11-14-30(26(32)33)15-12-22(27(2,3)4)25(30)18(19)8-9-21(29)24(17)20/h17-25,31H,8-16H2,1-7H3,(H,32,33)
InChIKeyZHKQTKYTSNKLPF-UHFFFAOYSA-N
MW458.73 g/mol
LogP7.03
Rot. Bonds1

About 1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 89483457) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID89483457
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESCC1CC(O)C(C)(C)C2CCC3(C)C4CCC5(C(=O)O)CCC(C(C)(C)C)C5C4CCC3C12
InChIInChI=1S/C30H50O3/c1-17-16-23(31)28(5,6)20-10-13-29(7)19-11-14-30(26(32)33)15-12-22(27(2,3)4)25(30)18(19)8-9-21(29)24(17)20/h17-25,31H,8-16H2,1-7H3,(H,32,33)
InChIKeyZHKQTKYTSNKLPF-UHFFFAOYSA-N
XLogP7.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of 1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 89483457) is 1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for 1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is CC1CC(O)C(C)(C)C2CCC3(C)C4CCC5(C(=O)O)CCC(C(C)(C)C)C5C4CCC3C12.
What is the InChIKey of 1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is ZHKQTKYTSNKLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-17-16-23(31)28(5,6)20-10-13-29(7)19-11-14-30(26(32)33)15-12-22(27(2,3)4)25(30)18(19)8-9-21(29)24(17)20/h17-25,31H,8-16H2,1-7H3,(H,32,33).
What are the key properties of 1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 458.73 g/mol, XLogP of 7.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-9-hydroxy-5b,8,8,11-tetramethyl-1,2,3,4,5,5a,6,7,7a,9,10,11,11a,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 89483457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).