[(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

C19H27O3P — CID 57050114

IUPAC[(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
SMILESC[C@]12CCC(P(=O)(O)O)=CC1=CC[C@@H]1[C@H]2C=C[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H27O3P/c1-18-9-3-4-16(18)15-6-5-13-12-14(23(20,21)22)7-11-19(13,2)17(15)8-10-18/h5,8,10,12,15-17H,3-4,6-7,9,11H2,1-2H3,(H2,20,21,22)/t15-,16-,17+,18-,19-/m0/s1
InChIKeyJPFWBVPFMVFXDE-OYSTVDSJSA-N
MW334.40 g/mol
LogP4.79
Rot. Bonds1

About [(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

[(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 (PubChem CID 57050114) has the molecular formula C19H27O3P and a molecular weight of 334.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57050114
Molecular FormulaC19H27O3P
Molecular Weight334.40 g/mol
Exact Mass334.17
IUPAC Name[(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
SMILESC[C@]12CCC(P(=O)(O)O)=CC1=CC[C@@H]1[C@H]2C=C[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H27O3P/c1-18-9-3-4-16(18)15-6-5-13-12-14(23(20,21)22)7-11-19(13,2)17(15)8-10-18/h5,8,10,12,15-17H,3-4,6-7,9,11H2,1-2H3,(H2,20,21,22)/t15-,16-,17+,18-,19-/m0/s1
InChIKeyJPFWBVPFMVFXDE-OYSTVDSJSA-N
XLogP4.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 70517972
(8S,9S,10R,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 45483109
(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
CID 18645228
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174381888
[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 54274637
(8R,9S,10S,13S,14S)-13-methyl-1-phenyl-1,2,3,4,7,8,9,10,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 173352639
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 152778289
(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 22842444
(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,9S,10R,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129389425
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CCC(P(=O)(O)O)=CC1=CC[C@@H]1[C@H]2C=C[C@]2(C)CCC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is JPFWBVPFMVFXDE-OYSTVDSJSA-N. The full InChI is InChI=1S/C19H27O3P/c1-18-9-3-4-16(18)15-6-5-13-12-14(23(20,21)22)7-11-19(13,2)17(15)8-10-18/h5,8,10,12,15-17H,3-4,6-7,9,11H2,1-2H3,(H2,20,21,22)/t15-,16-,17+,18-,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 334.40 g/mol, XLogP of 4.79, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57050114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).