(8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C23H34O2 — CID 121384840

IUPAC(8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@H]1C[C@H]2[C@@H]3CCc4cc(OC(C)(C)C)ccc4[C@H]3CC[C@]2(C)[C@H]1O
InChIInChI=1S/C23H34O2/c1-14-12-20-19-8-6-15-13-16(25-22(2,3)4)7-9-17(15)18(19)10-11-23(20,5)21(14)24/h7,9,13-14,18-21,24H,6,8,10-12H2,1-5H3/t14-,18+,19+,20-,21-,23-/m0/s1
InChIKeyACXLDAISNCRBCE-DKRUVMIZSA-N
MW342.52 g/mol
LogP5.33
Rot. Bonds1

About (8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 121384840) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID121384840
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@H]1C[C@H]2[C@@H]3CCc4cc(OC(C)(C)C)ccc4[C@H]3CC[C@]2(C)[C@H]1O
InChIInChI=1S/C23H34O2/c1-14-12-20-19-8-6-15-13-16(25-22(2,3)4)7-9-17(15)18(19)10-11-23(20,5)21(14)24/h7,9,13-14,18-21,24H,6,8,10-12H2,1-5H3/t14-,18+,19+,20-,21-,23-/m0/s1
InChIKeyACXLDAISNCRBCE-DKRUVMIZSA-N
XLogP5.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(8R,9S,13S,14S,16R,17R)-13-methyl-3-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 134470644
3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 14626803
[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate
CID 146220178
(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
(8R,9S,13S,14S,16R,17R)-16-bromo-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 69232931
(16S,17S)-13-methyl-3-(trioxidanylsulfanyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 59776783
benzoic acid;(13S,16R,17R)-3-[2-[[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]hydrazinyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 70627413
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 121384840) is (8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C[C@H]1C[C@H]2[C@@H]3CCc4cc(OC(C)(C)C)ccc4[C@H]3CC[C@]2(C)[C@H]1O.
What is the InChIKey of (8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is ACXLDAISNCRBCE-DKRUVMIZSA-N. The full InChI is InChI=1S/C23H34O2/c1-14-12-20-19-8-6-15-13-16(25-22(2,3)4)7-9-17(15)18(19)10-11-23(20,5)21(14)24/h7,9,13-14,18-21,24H,6,8,10-12H2,1-5H3/t14-,18+,19+,20-,21-,23-/m0/s1.
What are the key properties of (8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 342.52 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16S,17S)-13,16-dimethyl-3-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 121384840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).