5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C21H36O — CID 5136602

IUPAC5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC12CCCCC1(C)C1CCC3(C)C(O)CCC3(C)C1CC2
InChIInChI=1S/C21H36O/c1-18-10-5-6-11-19(18,2)15-8-13-21(4)17(22)9-14-20(21,3)16(15)7-12-18/h15-17,22H,5-14H2,1-4H3
InChIKeyKMBHTXYKQWTEHF-UHFFFAOYSA-N
MW304.52 g/mol
LogP5.56
Rot. Bonds

About 5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 5136602) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID5136602
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC12CCCCC1(C)C1CCC3(C)C(O)CCC3(C)C1CC2
InChIInChI=1S/C21H36O/c1-18-10-5-6-11-19(18,2)15-8-13-21(4)17(22)9-14-20(21,3)16(15)7-12-18/h15-17,22H,5-14H2,1-4H3
InChIKeyKMBHTXYKQWTEHF-UHFFFAOYSA-N
XLogP5.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

5,10,13,17-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 143398911
[2-[(5R,8S,9R,10R,13R,14S,17R)-17-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11890305
ethane;17-ethyl-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 145177952
(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a-diol
CID 162816105
1-ethyl-2,4a,8a-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene
CID 58078441
(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171068696
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101
(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820197
2-[2-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]propanedioic acid
CID 145414556
(5S,8R,9R,10R,13R,14R)-3,3-dimethoxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-14-ol
CID 11868024
14,19-dimethyl-8-methylidenepentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981628

Frequently Asked Questions

What is the IUPAC name of 5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of 5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 5136602) is 5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for 5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for 5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is CC12CCCCC1(C)C1CCC3(C)C(O)CCC3(C)C1CC2.
What is the InChIKey of 5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is KMBHTXYKQWTEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-18-10-5-6-11-19(18,2)15-8-13-21(4)17(22)9-14-20(21,3)16(15)7-12-18/h15-17,22H,5-14H2,1-4H3.
What are the key properties of 5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 304.52 g/mol, XLogP of 5.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 5136602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).