tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate

C29H49NO5 — CID 174269441

IUPACtert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate
SMILESCC(C)(C)OC(=O)CCCCC1CCC2C3C(O)CC4CN(C(=O)CO)CCC4(C)C3CCC12C
InChIInChI=1S/C29H49NO5/c1-27(2,3)35-25(34)9-7-6-8-19-10-11-21-26-22(12-13-28(19,21)4)29(5)14-15-30(24(33)18-31)17-20(29)16-23(26)32/h19-23,26,31-32H,6-18H2,1-5H3
InChIKeyWRAFJPWXHHELOL-UHFFFAOYSA-N
MW491.71 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate

tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate (PubChem CID 174269441) has the molecular formula C29H49NO5 and a molecular weight of 491.71 g/mol. Its IUPAC name is tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate
PubChem CID174269441
Molecular FormulaC29H49NO5
Molecular Weight491.71 g/mol
Exact Mass491.36
IUPAC Nametert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate
SMILESCC(C)(C)OC(=O)CCCCC1CCC2C3C(O)CC4CN(C(=O)CO)CCC4(C)C3CCC12C
InChIInChI=1S/C29H49NO5/c1-27(2,3)35-25(34)9-7-6-8-19-10-11-21-26-22(12-13-28(19,21)4)29(5)14-15-30(24(33)18-31)17-20(29)16-23(26)32/h19-23,26,31-32H,6-18H2,1-5H3
InChIKeyWRAFJPWXHHELOL-UHFFFAOYSA-N
XLogP4.56
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.71
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate with MolForge

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Related Compounds

tert-butyl 4-[(4S)-4-hydroxy-7,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]butanoate
CID 174268986
tert-butyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 54372972
tert-butyl 4-[(10S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91296672
CID 177224949
CID 177224949
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
ethanol;17-(6-hydroxyhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 144967343
4-[(3bS,4S,11aR)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 170607002
tert-butyl (4R)-4-[(5aS,6R,7S)-6-(3-amino-3-oxopropyl)-9-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoate
CID 174268906
tert-butyl 4-(3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 70902328
10,13-dimethyl-17-propyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;2-methylpropan-2-ol;6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 178033703
[4-[(3R,7S,8S,9S,10S,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]methanesulfonic acid
CID 130436286
5-[(4S)-4-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]isoquinolin-1-yl]-N-(2-hydroxysulfanylethyl)pentanamide
CID 174269798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate?
The IUPAC name of tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate (CID 174269441) is tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate.
What is the SMILES notation for tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate?
The canonical SMILES for tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate is CC(C)(C)OC(=O)CCCCC1CCC2C3C(O)CC4CN(C(=O)CO)CCC4(C)C3CCC12C.
What is the InChIKey of tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate?
The InChIKey is WRAFJPWXHHELOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO5/c1-27(2,3)35-25(34)9-7-6-8-19-10-11-21-26-22(12-13-28(19,21)4)29(5)14-15-30(24(33)18-31)17-20(29)16-23(26)32/h19-23,26,31-32H,6-18H2,1-5H3.
What are the key properties of tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate?
tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate has a molecular weight of 491.71 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-hydroxy-7-(2-hydroxyacetyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoquinolin-1-yl]pentanoate is sourced from PubChem (CID 174269441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).