[(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid

C21H32NO4P — CID 54280353

IUPAC[(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
SMILESCC(=O)N[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(P(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32NO4P/c1-13(23)22-19-7-6-17-16-5-4-14-12-15(27(24,25)26)8-10-20(14,2)18(16)9-11-21(17,19)3/h4,12,16-19H,5-11H2,1-3H3,(H,22,23)(H2,24,25,26)/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyRQJLKQUBLTXJHK-PXQJOHHUSA-N
MW393.46 g/mol
LogP4.13
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid

[(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid (PubChem CID 54280353) has the molecular formula C21H32NO4P and a molecular weight of 393.46 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
PubChem CID54280353
Molecular FormulaC21H32NO4P
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name[(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
SMILESCC(=O)N[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(P(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32NO4P/c1-13(23)22-19-7-6-17-16-5-4-14-12-15(27(24,25)26)8-10-20(14,2)18(16)9-11-21(17,19)3/h4,12,16-19H,5-11H2,1-3H3,(H,22,23)(H2,24,25,26)/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyRQJLKQUBLTXJHK-PXQJOHHUSA-N
XLogP4.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid with MolForge

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Related Compounds

N-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide
CID 57122067
[(3R,8R,9S,10R,13S,14R,17R)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124919859
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90472907
(8R,9R,10R,13S,14S)-17-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67926883
[(8S,9R,10R,13S,14S)-10,13-dimethyl-2,7,8,9,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
CID 57050114
methyl (8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10938569
(10R,13S,17S)-3-bromo-N-tert-butyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 134871052
[(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]urea
CID 154119324
(17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 122130323
(10R,13S,17S)-10,13-dimethyl-17-(methylcarbamoyl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 147162870
methyl (8S,9S,10R,13S,14S,17S)-17-benzoyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 15036063
methyl (8S,9S,10R,13S,14S,17S)-17-(3-hydroxybutan-2-ylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 54333939

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid (CID 54280353) is [(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid is CC(=O)N[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(P(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid?
The InChIKey is RQJLKQUBLTXJHK-PXQJOHHUSA-N. The full InChI is InChI=1S/C21H32NO4P/c1-13(23)22-19-7-6-17-16-5-4-14-12-15(27(24,25)26)8-10-20(14,2)18(16)9-11-21(17,19)3/h4,12,16-19H,5-11H2,1-3H3,(H,22,23)(H2,24,25,26)/t16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid?
[(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid has a molecular weight of 393.46 g/mol, XLogP of 4.13, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid is sourced from PubChem (CID 54280353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).