[(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

C24H37NO3 — CID 69134092

IUPAC[(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
SMILESC=C1CC2CC(OC(=O)C(C)CN)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C24H37NO3/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/h15-19,21H,1,5-13,25H2,2-4H3/t15?,16?,17?,18-,19+,21-,23-,24-/m0/s1
InChIKeyXHMUWYZEUPWWBN-VLJXMRQLSA-N
MW387.56 g/mol
LogP4.27
Rot. Bonds3

About [(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

[(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 (PubChem CID 69134092) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69134092
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name[(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
SMILESC=C1CC2CC(OC(=O)C(C)CN)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C24H37NO3/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/h15-19,21H,1,5-13,25H2,2-4H3/t15?,16?,17?,18-,19+,21-,23-,24-/m0/s1
InChIKeyXHMUWYZEUPWWBN-VLJXMRQLSA-N
XLogP4.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(3S,5S,8R,9S,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] acetate
CID 134179533
[(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
[(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
[(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
(3R,8R,9S,10S,13S,14S)-3-[(Z)-4-aminobut-1-enyl]-10,13-dimethyl-7-methylidene-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 24785115
[(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
(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
[(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,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,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,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,5R,8R,9R,10S,13S,14R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868710

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC2CC(OC(=O)C(C)CN)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of [(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?
The InChIKey is XHMUWYZEUPWWBN-VLJXMRQLSA-N. The full InChI is InChI=1S/C24H37NO3/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/h15-19,21H,1,5-13,25H2,2-4H3/t15?,16?,17?,18-,19+,21-,23-,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 387.56 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 69134092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).