[(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

C23H36N2O4 — CID 123522477

IUPAC[(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
SMILESC[C@@H](N)CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(N=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H36N2O4/c1-13(24)10-21(27)29-14-6-8-22(2)17-7-9-23(3)16(4-5-20(23)26)15(17)12-19(25-28)18(22)11-14/h13-19H,4-12,24H2,1-3H3/t13-,14+,15+,16+,17+,18-,19?,22-,23+/m1/s1
InChIKeyRAAMSZAALLTZMZ-CYJZAQGUSA-N
MW404.55 g/mol
LogP3.99
Rot. Bonds4

About [(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

[(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 (PubChem CID 123522477) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID123522477
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name[(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
SMILESC[C@@H](N)CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(N=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H36N2O4/c1-13(24)10-21(27)29-14-6-8-22(2)17-7-9-23(3)16(4-5-20(23)26)15(17)12-19(25-28)18(22)11-14/h13-19H,4-12,24H2,1-3H3/t13-,14+,15+,16+,17+,18-,19?,22-,23+/m1/s1
InChIKeyRAAMSZAALLTZMZ-CYJZAQGUSA-N
XLogP3.99
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate
CID 172962005
[(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
(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
3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 90920872
[(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
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate
CID 5133534
[(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] decanoate
CID 99569189
[(3R,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] hexadecanoate
CID 68614878
[(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
[(8R,9R,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] N-(2-aminoethyl)carbamate
CID 69134082

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](N)CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(N=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is RAAMSZAALLTZMZ-CYJZAQGUSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-13(24)10-21(27)29-14-6-8-22(2)17-7-9-23(3)16(4-5-20(23)26)15(17)12-19(25-28)18(22)11-14/h13-19H,4-12,24H2,1-3H3/t13-,14+,15+,16+,17+,18-,19?,22-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 404.55 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 123522477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).