13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C22H32O3 — CID 73311341

IUPAC13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC1(C)C(=O)C=CC2(C)C1CCC1(C)C2CCC2(O)C(=O)CCC21C
InChIInChI=1S/C22H32O3/c1-18(2)14-6-11-20(4)15(19(14,3)10-8-16(18)23)7-13-22(25)17(24)9-12-21(20,22)5/h8,10,14-15,25H,6-7,9,11-13H2,1-5H3
InChIKeyIIJNLYZZSXXPOF-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.08
Rot. Bonds

About 13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 73311341) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID73311341
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC1(C)C(=O)C=CC2(C)C1CCC1(C)C2CCC2(O)C(=O)CCC21C
InChIInChI=1S/C22H32O3/c1-18(2)14-6-11-20(4)15(19(14,3)10-8-16(18)23)7-13-22(25)17(24)9-12-21(20,22)5/h8,10,14-15,25H,6-7,9,11-13H2,1-5H3
InChIKeyIIJNLYZZSXXPOF-UHFFFAOYSA-N
XLogP4.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-5,6,7,9,11,12,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 102066402
(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 154790394
(3aR,5aR,5bR,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 146159443
3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione
CID 75250968
(2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylic acid
CID 44559752
CID 176693223
CID 176693223
N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide
CID 87200343
[(4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicen-4a-yl]methyl acetate
CID 10505375
(1S,4R,9R,10S,12R,14R,16S,20R)-5,5,9,12,14-pentamethyl-18-oxahexacyclo[12.6.1.01,10.04,9.012,20.016,20]henicos-7-ene-6,13,17-trione
CID 163184842
(1R,2S,8S,12R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15,19-trione
CID 16757928
(1R,2R,4S,7S,8S,12S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15,19-trione
CID 6708525
methyl (2S,4aR,6aR,6aS,6bR,8aR,12aS,14bR)-4a,6a,6b,9,9,12a-hexamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-2-carboxylate
CID 71130811

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of 13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 73311341) is 13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for 13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for 13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is CC1(C)C(=O)C=CC2(C)C1CCC1(C)C2CCC2(O)C(=O)CCC21C.
What is the InChIKey of 13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is IIJNLYZZSXXPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-18(2)14-6-11-20(4)15(19(14,3)10-8-16(18)23)7-13-22(25)17(24)9-12-21(20,22)5/h8,10,14-15,25H,6-7,9,11-13H2,1-5H3.
What are the key properties of 13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 344.50 g/mol, XLogP of 4.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 73311341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).