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

C19H26O3 — CID 3082130

IUPAC(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESC[C@]12CC[C@H](O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,11-14,20H,3-8,10H2,1-2H3/t11-,12-,13-,14-,18+,19-/m0/s1
InChIKeyARAPFCZLRWLJAA-LZBOESDWSA-N
MW302.41 g/mol
LogP3.06
Rot. Bonds

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

(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (PubChem CID 3082130) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
PubChem CID3082130
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESC[C@]12CC[C@H](O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,11-14,20H,3-8,10H2,1-2H3/t11-,12-,13-,14-,18+,19-/m0/s1
InChIKeyARAPFCZLRWLJAA-LZBOESDWSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (CID 3082130) is (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is C[C@]12CC[C@H](O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The InChIKey is ARAPFCZLRWLJAA-LZBOESDWSA-N. The full InChI is InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,11-14,20H,3-8,10H2,1-2H3/t11-,12-,13-,14-,18+,19-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione has a molecular weight of 302.41 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is sourced from PubChem (CID 3082130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).