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

C28H49NO5 — CID 174268906

IUPACtert-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
SMILESC[C@H](CCC(=O)OC(C)(C)C)C1CCC2C3C(O)C[C@H](CO)[C@](C)(CCC(N)=O)[C@H]3CCC21C
InChIInChI=1S/C28H49NO5/c1-17(7-10-24(33)34-26(2,3)4)19-8-9-20-25-21(11-13-28(19,20)6)27(5,14-12-23(29)32)18(16-30)15-22(25)31/h17-22,25,30-31H,7-16H2,1-6H3,(H2,29,32)/t17-,18-,19?,20?,21+,22?,25?,27+,28?/m1/s1
InChIKeyFQANMRHKDBPOHQ-NLTAVWHFSA-N
MW479.70 g/mol
LogP4.45
Rot. Bonds8

About 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

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 (PubChem CID 174268906) has the molecular formula C28H49NO5 and a molecular weight of 479.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174268906
Molecular FormulaC28H49NO5
Molecular Weight479.70 g/mol
Exact Mass479.36
IUPAC Nametert-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
SMILESC[C@H](CCC(=O)OC(C)(C)C)C1CCC2C3C(O)C[C@H](CO)[C@](C)(CCC(N)=O)[C@H]3CCC21C
InChIInChI=1S/C28H49NO5/c1-17(7-10-24(33)34-26(2,3)4)19-8-9-20-25-21(11-13-28(19,20)6)27(5,14-12-23(29)32)18(16-30)15-22(25)31/h17-22,25,30-31H,7-16H2,1-6H3,(H2,29,32)/t17-,18-,19?,20?,21+,22?,25?,27+,28?/m1/s1
InChIKeyFQANMRHKDBPOHQ-NLTAVWHFSA-N
XLogP4.45
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.70
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl (4R)-4-[(9S)-3-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]pentanoate
CID 126641144
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
tert-butyl (4R)-4-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]pentanoate
CID 22869126
methyl (4R)-4-[(3R,5R,7S,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 13229461
methyl (4R)-4-[(3R,5S,7R,8R,9S,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]pentanoate
CID 134298206
methyl 4-[(10S,13R)-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 146158549
tert-butyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 67626765
tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 118545541
phosphonooxymethyl (4R)-4-[(3R,5S,7S,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 71663500
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-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]pentanoate
CID 54319151

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CCC(=O)OC(C)(C)C)C1CCC2C3C(O)C[C@H](CO)[C@](C)(CCC(N)=O)[C@H]3CCC21C.
What is the InChIKey of 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?
The InChIKey is FQANMRHKDBPOHQ-NLTAVWHFSA-N. The full InChI is InChI=1S/C28H49NO5/c1-17(7-10-24(33)34-26(2,3)4)19-8-9-20-25-21(11-13-28(19,20)6)27(5,14-12-23(29)32)18(16-30)15-22(25)31/h17-22,25,30-31H,7-16H2,1-6H3,(H2,29,32)/t17-,18-,19?,20?,21+,22?,25?,27+,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 479.70 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174268906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).