(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione

C19H26O3 — CID 11522319

IUPAC(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione
SMILESC[C@]12CCC(=O)C[C@@H]1C(=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/h12-15H,3-10H2,1-2H3/t12-,13-,14-,15+,18+,19-/m0/s1
InChIKeyMGUDNDBPVZPSQA-JOFNPIDHSA-N
MW302.41 g/mol
LogP3.35
Rot. Bonds

About (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione

(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione (PubChem CID 11522319) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione.

Molecular Properties

Compound Name(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione
PubChem CID11522319
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione
SMILESC[C@]12CCC(=O)C[C@@H]1C(=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/h12-15H,3-10H2,1-2H3/t12-,13-,14-,15+,18+,19-/m0/s1
InChIKeyMGUDNDBPVZPSQA-JOFNPIDHSA-N
XLogP3.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The IUPAC name of (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione (CID 11522319) is (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione.
What is the SMILES notation for (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The canonical SMILES for (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione is C[C@]12CCC(=O)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The InChIKey is MGUDNDBPVZPSQA-JOFNPIDHSA-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/h12-15H,3-10H2,1-2H3/t12-,13-,14-,15+,18+,19-/m0/s1.
What are the key properties of (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione?
(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione has a molecular weight of 302.41 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6,17-trione is sourced from PubChem (CID 11522319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).