[(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid

C22H37O4P — CID 67830229

IUPAC[(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
SMILESC[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(P(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H37O4P/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(27(24,25)26)8-10-21(15,2)20(17)9-11-22(18,19)3/h12,14-15,17-20,23H,4-11,13H2,1-3H3,(H2,24,25,26)/t14-,15+,17+,18-,19+,20+,21+,22-/m1/s1
InChIKeyGRSUIVSOTDFXRZ-MLQIOEHVSA-N
MW396.51 g/mol
LogP4.95
Rot. Bonds3

About [(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid

[(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid (PubChem CID 67830229) has the molecular formula C22H37O4P and a molecular weight of 396.51 g/mol. Its IUPAC name is [(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
PubChem CID67830229
Molecular FormulaC22H37O4P
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Name[(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
SMILESC[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(P(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H37O4P/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(27(24,25)26)8-10-21(15,2)20(17)9-11-22(18,19)3/h12,14-15,17-20,23H,4-11,13H2,1-3H3,(H2,24,25,26)/t14-,15+,17+,18-,19+,20+,21+,22-/m1/s1
InChIKeyGRSUIVSOTDFXRZ-MLQIOEHVSA-N
XLogP4.95
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid with MolForge

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Related Compounds

(5S,8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 70291044
[(5S,8S,9S,10R,13S,14S,17R)-17-(3-dimethylsilyloxy-4,4-dimethylpentan-2-yl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
CID 173352730
(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 155798002
[(5S,8R,9S,10R,13S,14S,17S)-17-formyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methoxyphosphinic acid
CID 18640508
(8S,9S,10R,13S,14S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 2724132
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105
(10R,13S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59962660
2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-ol
CID 21263896
acetic acid;(8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 86745918
(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 174483837
(8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-4-(methylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67766590

Frequently Asked Questions

What is the IUPAC name of [(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid?
The IUPAC name of [(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid (CID 67830229) is [(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid.
What is the SMILES notation for [(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid?
The canonical SMILES for [(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid is C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C=C(P(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid?
The InChIKey is GRSUIVSOTDFXRZ-MLQIOEHVSA-N. The full InChI is InChI=1S/C22H37O4P/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(27(24,25)26)8-10-21(15,2)20(17)9-11-22(18,19)3/h12,14-15,17-20,23H,4-11,13H2,1-3H3,(H2,24,25,26)/t14-,15+,17+,18-,19+,20+,21+,22-/m1/s1.
What are the key properties of [(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid?
[(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid has a molecular weight of 396.51 g/mol, XLogP of 4.95, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid is sourced from PubChem (CID 67830229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).