methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate

C23H37NO3 — CID 56992432

IUPACmethyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
SMILESCOC(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4C(N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H37NO3/c1-13(21(26)27-4)15-7-8-16-14-5-6-18-20(24)19(25)10-12-23(18,3)17(14)9-11-22(15,16)2/h13-18,20H,5-12,24H2,1-4H3/t13?,14-,15+,16-,17-,18?,20?,22+,23+/m0/s1
InChIKeyOVSTXWILJGUOPS-SVRDRKQHSA-N
MW375.55 g/mol
LogP3.96
Rot. Bonds2

About methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate

methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate (PubChem CID 56992432) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
PubChem CID56992432
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Namemethyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
SMILESCOC(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4C(N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H37NO3/c1-13(21(26)27-4)15-7-8-16-14-5-6-18-20(24)19(25)10-12-23(18,3)17(14)9-11-22(15,16)2/h13-18,20H,5-12,24H2,1-4H3/t13?,14-,15+,16-,17-,18?,20?,22+,23+/m0/s1
InChIKeyOVSTXWILJGUOPS-SVRDRKQHSA-N
XLogP3.96
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(3S,5S,8S,9R,10S,13R,14R,17S)-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]propanoate
CID 125031623
methyl 2-(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)propanoate
CID 3401652
methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 126640827
methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate
CID 14053285
(4S,5R,8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141195567
2-[(1R,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-1-yl]propanoate
CID 175683361
methyl (2S)-2-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 146651708
ethyl (4R)-4-[(5S,10R,13R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 139575099
methyl (2S)-2-[(3R,5R,8S,9S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 125031592
(2S)-2-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid;hydrate
CID 139055919
methyl (2S)-2-[(3R,5S,6S,8S,9S,10S,13S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 140925255
methyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 67753379

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The IUPAC name of methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate (CID 56992432) is methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate.
What is the SMILES notation for methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The canonical SMILES for methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate is COC(=O)C(C)[C@H]1CC[C@H]2[C@@H]3CCC4C(N)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate?
The InChIKey is OVSTXWILJGUOPS-SVRDRKQHSA-N. The full InChI is InChI=1S/C23H37NO3/c1-13(21(26)27-4)15-7-8-16-14-5-6-18-20(24)19(25)10-12-23(18,3)17(14)9-11-22(15,16)2/h13-18,20H,5-12,24H2,1-4H3/t13?,14-,15+,16-,17-,18?,20?,22+,23+/m0/s1.
What are the key properties of methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate?
methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate has a molecular weight of 375.55 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate is sourced from PubChem (CID 56992432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).