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

C27H47NO3 — CID 174268986

IUPACtert-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
SMILESCN1CCC2(C)C(CC(O)C3C4CCC(CCCC(=O)OC(C)(C)C)C4(C)CCC32)C1
InChIInChI=1S/C27H47NO3/c1-25(2,3)31-23(30)9-7-8-18-10-11-20-24-21(12-13-26(18,20)4)27(5)14-15-28(6)17-19(27)16-22(24)29/h18-22,24,29H,7-17H2,1-6H3
InChIKeyKDMWNAZKSKLMLI-UHFFFAOYSA-N
MW433.68 g/mol
LogP5.28
Rot. Bonds4

About 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

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 (PubChem CID 174268986) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174268986
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Nametert-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
SMILESCN1CCC2(C)C(CC(O)C3C4CCC(CCCC(=O)OC(C)(C)C)C4(C)CCC32)C1
InChIInChI=1S/C27H47NO3/c1-25(2,3)31-23(30)9-7-8-18-10-11-20-24-21(12-13-26(18,20)4)27(5)14-15-28(6)17-19(27)16-22(24)29/h18-22,24,29H,7-17H2,1-6H3
InChIKeyKDMWNAZKSKLMLI-UHFFFAOYSA-N
XLogP5.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
methyl 3-[(3R,5S,7S,10S,13R,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]propanoate
CID 130196937
CID 177224949
CID 177224949
[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
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
2-[4-(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)butanoylamino]-3-methylpentanoic acid
CID 174269749
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
methyl 4-(7-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 129255905

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC2(C)C(CC(O)C3C4CCC(CCCC(=O)OC(C)(C)C)C4(C)CCC32)C1.
What is the InChIKey of 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?
The InChIKey is KDMWNAZKSKLMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO3/c1-25(2,3)31-23(30)9-7-8-18-10-11-20-24-21(12-13-26(18,20)4)27(5)14-15-28(6)17-19(27)16-22(24)29/h18-22,24,29H,7-17H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 433.68 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174268986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).