(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H26O3 — CID 88760253

IUPAC(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC=C=C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H26O3/c1-3-10-21-12-9-17(22)19(24)16(21)5-4-13-14-6-7-18(23)20(14,2)11-8-15(13)21/h10,13-15,24H,1,4-9,11-12H2,2H3/t13-,14-,15-,20-,21+/m0/s1
InChIKeyFSLBOEUYIIMJEQ-DZFIUHNSSA-N
MW326.44 g/mol
LogP4.29
Rot. Bonds1

About (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 88760253) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID88760253
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC=C=C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H26O3/c1-3-10-21-12-9-17(22)19(24)16(21)5-4-13-14-6-7-18(23)20(14,2)11-8-15(13)21/h10,13-15,24H,1,4-9,11-12H2,2H3/t13-,14-,15-,20-,21+/m0/s1
InChIKeyFSLBOEUYIIMJEQ-DZFIUHNSSA-N
XLogP4.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 88760253) is (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C=C=C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is FSLBOEUYIIMJEQ-DZFIUHNSSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-10-21-12-9-17(22)19(24)16(21)5-4-13-14-6-7-18(23)20(14,2)11-8-15(13)21/h10,13-15,24H,1,4-9,11-12H2,2H3/t13-,14-,15-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 326.44 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-10-propa-1,2-dienyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 88760253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).