[(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

C23H36ClNO4 — CID 69133933

IUPAC[(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
SMILESCC(CN)C(=O)O[C@H]1CC[C@@]2(C)C(C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C23H35NO4.ClH/c1-13(12-24)21(27)28-14-6-8-22(2)17-7-9-23(3)16(4-5-20(23)26)15(17)11-19(25)18(22)10-14;/h13-18H,4-12,24H2,1-3H3;1H/t13?,14-,15-,16-,17-,18?,22+,23-;/m0./s1
InChIKeyVVINFXIYZHYNQR-ZLCWROGMSA-N
MW426.00 g/mol
LogP3.71
Rot. Bonds3

About [(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

[(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 (PubChem CID 69133933) has the molecular formula C23H36ClNO4 and a molecular weight of 426.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69133933
Molecular FormulaC23H36ClNO4
Molecular Weight426.00 g/mol
Exact Mass425.23
IUPAC Name[(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
SMILESCC(CN)C(=O)O[C@H]1CC[C@@]2(C)C(C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl
InChIInChI=1S/C23H35NO4.ClH/c1-13(12-24)21(27)28-14-6-8-22(2)17-7-9-23(3)16(4-5-20(23)26)15(17)11-19(25)18(22)10-14;/h13-18H,4-12,24H2,1-3H3;1H/t13?,14-,15-,16-,17-,18?,22+,23-;/m0./s1
InChIKeyVVINFXIYZHYNQR-ZLCWROGMSA-N
XLogP3.71
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.00
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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] hydrogen sulfate
CID 101359898
3-amino-N-[(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]propanamide;hydrochloride
CID 69133982
[(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
[(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
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 87709538
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(8R,9R,10R,13S,14S)-3-(4-aminobut-2-enyl)-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 69134019

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(CN)C(=O)O[C@H]1CC[C@@]2(C)C(C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.Cl.
What is the InChIKey of [(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?
The InChIKey is VVINFXIYZHYNQR-ZLCWROGMSA-N. The full InChI is InChI=1S/C23H35NO4.ClH/c1-13(12-24)21(27)28-14-6-8-22(2)17-7-9-23(3)16(4-5-20(23)26)15(17)11-19(25)18(22)10-14;/h13-18H,4-12,24H2,1-3H3;1H/t13?,14-,15-,16-,17-,18?,22+,23-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 426.00 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 69133933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).