(8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

C19H26O3 — CID 69334062

IUPAC(8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-10-7-13-11(8-15(10)20)3-4-12-14-5-6-17(22)19(14,2)9-16(21)18(12)13/h8,10,12-14,16,18,21H,3-7,9H2,1-2H3/t10?,12-,13-,14-,16+,18-,19-/m0/s1
InChIKeyGKVYSBNWKGSBPY-JERUYYELSA-N
MW302.41 g/mol
LogP2.91
Rot. Bonds

About (8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

(8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 69334062) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID69334062
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-10-7-13-11(8-15(10)20)3-4-12-14-5-6-17(22)19(14,2)9-16(21)18(12)13/h8,10,12-14,16,18,21H,3-7,9H2,1-2H3/t10?,12-,13-,14-,16+,18-,19-/m0/s1
InChIKeyGKVYSBNWKGSBPY-JERUYYELSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 69334062) is (8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is CC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is GKVYSBNWKGSBPY-JERUYYELSA-N. The full InChI is InChI=1S/C19H26O3/c1-10-7-13-11(8-15(10)20)3-4-12-14-5-6-17(22)19(14,2)9-16(21)18(12)13/h8,10,12-14,16,18,21H,3-7,9H2,1-2H3/t10?,12-,13-,14-,16+,18-,19-/m0/s1.
What are the key properties of (8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
(8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 302.41 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11R,13S,14S)-11-hydroxy-2,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 69334062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).