[(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate

C24H39NO4 — CID 24782342

IUPAC[(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate
SMILESCC(N)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3[C@H](C)C[C@@]2(O)C1
InChIInChI=1S/C24H39NO4/c1-14-12-24(28)13-16(29-20(27)11-15(2)25)7-10-23(24,4)18-8-9-22(3)17(21(14)18)5-6-19(22)26/h14-18,21,28H,5-13,25H2,1-4H3/t14-,15?,16+,17+,18+,21+,22+,23-,24-/m1/s1
InChIKeyRZWRKZXLUGSGFR-HKNAPKERSA-N
MW405.58 g/mol
LogP3.61
Rot. Bonds3

About [(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate

[(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate (PubChem CID 24782342) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is [(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate.

Molecular Properties

Compound Name[(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate
PubChem CID24782342
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name[(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate
SMILESCC(N)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3[C@H](C)C[C@@]2(O)C1
InChIInChI=1S/C24H39NO4/c1-14-12-24(28)13-16(29-20(27)11-15(2)25)7-10-23(24,4)18-8-9-22(3)17(21(14)18)5-6-19(22)26/h14-18,21,28H,5-13,25H2,1-4H3/t14-,15?,16+,17+,18+,21+,22+,23-,24-/m1/s1
InChIKeyRZWRKZXLUGSGFR-HKNAPKERSA-N
XLogP3.61
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-nitroso-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-aminobutanoate
CID 123522477
[(3S,7R,8R,9S,10S,13S,14S)-7,10,13-trimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-2-methylpropanoate
CID 24785117
(5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128870
(3E,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87654522
[(3S,5S,8R,9S,10R,13S,14S)-5-hydroxy-10,13-dimethyl-6-methylidene-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-amino-2-methylpropanoate
CID 24785371
(3,4-dimethylcyclohexyl) 3-aminobutanoate
CID 64747100
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-aminopropanoate
CID 67042774
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 54295614
[(3R,5S,8S,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 124923351
[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2,4-diamino-4-oxobutanoate
CID 54227386

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate?
The IUPAC name of [(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate (CID 24782342) is [(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate.
What is the SMILES notation for [(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate?
The canonical SMILES for [(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate is CC(N)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3[C@H](C)C[C@@]2(O)C1.
What is the InChIKey of [(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate?
The InChIKey is RZWRKZXLUGSGFR-HKNAPKERSA-N. The full InChI is InChI=1S/C24H39NO4/c1-14-12-24(28)13-16(29-20(27)11-15(2)25)7-10-23(24,4)18-8-9-22(3)17(21(14)18)5-6-19(22)26/h14-18,21,28H,5-13,25H2,1-4H3/t14-,15?,16+,17+,18+,21+,22+,23-,24-/m1/s1.
What are the key properties of [(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate?
[(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate has a molecular weight of 405.58 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,7R,8R,9S,10R,13S,14S)-5-hydroxy-7,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobutanoate is sourced from PubChem (CID 24782342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).