(2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate

C28H46O3 — CID 143591284

IUPAC(2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate
SMILESCCCC1C2CCC3C4(C)CCC(=O)C(C)C4CCC3(C)C2CCC1(C)COC(C)=O
InChIInChI=1S/C28H46O3/c1-7-8-22-20-9-10-25-27(5)16-13-24(30)18(2)21(27)12-15-28(25,6)23(20)11-14-26(22,4)17-31-19(3)29/h18,20-23,25H,7-17H2,1-6H3
InChIKeyFMZPAEQMXXANTN-UHFFFAOYSA-N
MW430.67 g/mol
LogP6.83
Rot. Bonds4

About (2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate

(2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate (PubChem CID 143591284) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate.

Molecular Properties

Compound Name(2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate
PubChem CID143591284
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name(2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate
SMILESCCCC1C2CCC3C4(C)CCC(=O)C(C)C4CCC3(C)C2CCC1(C)COC(C)=O
InChIInChI=1S/C28H46O3/c1-7-8-22-20-9-10-25-27(5)16-13-24(30)18(2)21(27)12-15-28(25,6)23(20)11-14-26(22,4)17-31-19(3)29/h18,20-23,25H,7-17H2,1-6H3
InChIKeyFMZPAEQMXXANTN-UHFFFAOYSA-N
XLogP6.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate with MolForge

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Related Compounds

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5b,8,11a-trimethyl-1,2,3,3a,4,5,5a,6,7,7a,8,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-one
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[(1R,4aR,4bR,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
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(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
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Frequently Asked Questions

What is the IUPAC name of (2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate?
The IUPAC name of (2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate (CID 143591284) is (2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate.
What is the SMILES notation for (2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate?
The canonical SMILES for (2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate is CCCC1C2CCC3C4(C)CCC(=O)C(C)C4CCC3(C)C2CCC1(C)COC(C)=O.
What is the InChIKey of (2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate?
The InChIKey is FMZPAEQMXXANTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-7-8-22-20-9-10-25-27(5)16-13-24(30)18(2)21(27)12-15-28(25,6)23(20)11-14-26(22,4)17-31-19(3)29/h18,20-23,25H,7-17H2,1-6H3.
What are the key properties of (2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate?
(2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate has a molecular weight of 430.67 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate is sourced from PubChem (CID 143591284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).