(8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

C18H24O3 — CID 170997458

IUPAC(8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
SMILES[2H]c1cc2c(c([2H])c1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@]([2H])(O)C[C@@H]12
InChIInChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1/i3D,8D,16D
InChIKeyPROQIPRRNZUXQM-AFZAGIBHSA-N
MW291.41 g/mol
LogP2.58
Rot. Bonds

About (8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

(8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol (PubChem CID 170997458) has the molecular formula C18H24O3 and a molecular weight of 291.41 g/mol. Its IUPAC name is (8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
PubChem CID170997458
Molecular FormulaC18H24O3
Molecular Weight291.41 g/mol
Exact Mass291.19
IUPAC Name(8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
SMILES[2H]c1cc2c(c([2H])c1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@]([2H])(O)C[C@@H]12
InChIInChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1/i3D,8D,16D
InChIKeyPROQIPRRNZUXQM-AFZAGIBHSA-N
XLogP2.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
CID 91971866
16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
(8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10401972
(8R,9S,13S,14S,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679
(8R,9S,13S,14S,16S,17S)-16-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 102318343
(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 125471674
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
The IUPAC name of (8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol (CID 170997458) is (8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol.
What is the SMILES notation for (8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
The canonical SMILES for (8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol is [2H]c1cc2c(c([2H])c1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@]([2H])(O)C[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
The InChIKey is PROQIPRRNZUXQM-AFZAGIBHSA-N. The full InChI is InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1/i3D,8D,16D.
What are the key properties of (8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
(8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol has a molecular weight of 291.41 g/mol, XLogP of 2.58, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol is sourced from PubChem (CID 170997458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).