[(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

C24H39NO3 — CID 24785117

IUPAC[(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
SMILESCC(CN)C(=O)O[C@H]1CC[C@@]2(C)C(C1)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H39NO3/c1-14-11-16-12-17(28-22(27)15(2)13-25)7-9-23(16,3)19-8-10-24(4)18(21(14)19)5-6-20(24)26/h14-19,21H,5-13,25H2,1-4H3/t14-,15?,16?,17+,18+,19+,21+,23+,24+/m1/s1
InChIKeyMTQFZDMWEVEOPM-MSKFJMRJSA-N
MW389.58 g/mol
LogP4.35
Rot. Bonds3

About [(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

[(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 (PubChem CID 24785117) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID24785117
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name[(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
SMILESCC(CN)C(=O)O[C@H]1CC[C@@]2(C)C(C1)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H39NO3/c1-14-11-16-12-17(28-22(27)15(2)13-25)7-9-23(16,3)19-8-10-24(4)18(21(14)19)5-6-20(24)26/h14-19,21H,5-13,25H2,1-4H3/t14-,15?,16?,17+,18+,19+,21+,23+,24+/m1/s1
InChIKeyMTQFZDMWEVEOPM-MSKFJMRJSA-N
XLogP4.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(8R,9R,10S,13S,14S)-10,13-dimethyl-7-methylidene-17-oxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-amino-2-methylpropanoate
CID 69134092
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-amino-2-methylpropanoate;hydrochloride
CID 69133933
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69009514
(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
(7R,8R,9S,10S,13S,14S)-3-(2-aminopropoxyimino)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 140562274
[(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
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(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
(3R,7R,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-7,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90878579
[(3R,5S,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] acetate;ethane-1,2-diol
CID 174554424
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867817

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(CN)C(=O)O[C@H]1CC[C@@]2(C)C(C1)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is MTQFZDMWEVEOPM-MSKFJMRJSA-N. The full InChI is InChI=1S/C24H39NO3/c1-14-11-16-12-17(28-22(27)15(2)13-25)7-9-23(16,3)19-8-10-24(4)18(21(14)19)5-6-20(24)26/h14-19,21H,5-13,25H2,1-4H3/t14-,15?,16?,17+,18+,19+,21+,23+,24+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 389.58 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 24785117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).