methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate

C26H44O5 — CID 545691

IUPACmethyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate
SMILESCOC(=O)CCCC1(C)CC(OC(C)=O)CC2C1CCC1(C)C(OC(C)(C)C)CCC21
InChIInChI=1S/C26H44O5/c1-17(27)30-18-15-19-20(25(5,16-18)13-8-9-23(28)29-7)12-14-26(6)21(19)10-11-22(26)31-24(2,3)4/h18-22H,8-16H2,1-7H3
InChIKeyMQZWGTBEUYXYPA-UHFFFAOYSA-N
MW436.63 g/mol
LogP5.69
Rot. Bonds6

About methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate

methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate (PubChem CID 545691) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate
PubChem CID545691
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Namemethyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate
SMILESCOC(=O)CCCC1(C)CC(OC(C)=O)CC2C1CCC1(C)C(OC(C)(C)C)CCC21
InChIInChI=1S/C26H44O5/c1-17(27)30-18-15-19-20(25(5,16-18)13-8-9-23(28)29-7)12-14-26(6)21(19)10-11-22(26)31-24(2,3)4/h18-22H,8-16H2,1-7H3
InChIKeyMQZWGTBEUYXYPA-UHFFFAOYSA-N
XLogP5.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate with MolForge

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Related Compounds

methyl 3-[(3S,3aS,5aS,6R,7S,9aR,9bS)-7-butyl-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-8-oxo-1,2,3,4,5,5a,7,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 22213601
methyl (3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-7-oxo-8-(3-oxobutyl)-1,2,3,4,5,5a,6,9,9a,9b-decahydrocyclopenta[a]naphthalene-8-carboxylate
CID 90410770
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate
CID 169103262
methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate
CID 66615222
[(8R,9R,10R,13S,14S)-17-acetyloxy-5-(2-bromoethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57209343
(3S,3aS,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 15098348
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
methyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089527

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate?
The IUPAC name of methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate (CID 545691) is methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate.
What is the SMILES notation for methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate?
The canonical SMILES for methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate is COC(=O)CCCC1(C)CC(OC(C)=O)CC2C1CCC1(C)C(OC(C)(C)C)CCC21.
What is the InChIKey of methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate?
The InChIKey is MQZWGTBEUYXYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-17(27)30-18-15-19-20(25(5,16-18)13-8-9-23(28)29-7)12-14-26(6)21(19)10-11-22(26)31-24(2,3)4/h18-22H,8-16H2,1-7H3.
What are the key properties of methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate?
methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate has a molecular weight of 436.63 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate is sourced from PubChem (CID 545691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).