(8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol

C22H36O — CID 175577699

IUPAC(8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC=C1C[C@H]2[C@@H]3CCC4CCCC[C@H]4[C@H]3CC[C@]2(CC)[C@@]1(O)CC
InChIInChI=1S/C22H36O/c1-4-21-13-12-18-17-9-7-6-8-16(17)10-11-19(18)20(21)14-15(3)22(21,23)5-2/h16-20,23H,3-14H2,1-2H3/t16?,17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyPTSFKWJULIGWTJ-YHACROFZSA-N
MW316.53 g/mol
LogP5.73
Rot. Bonds2

About (8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol

(8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 175577699) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID175577699
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name(8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC=C1C[C@H]2[C@@H]3CCC4CCCC[C@H]4[C@H]3CC[C@]2(CC)[C@@]1(O)CC
InChIInChI=1S/C22H36O/c1-4-21-13-12-18-17-9-7-6-8-16(17)10-11-19(18)20(21)14-15(3)22(21,23)5-2/h16-20,23H,3-14H2,1-2H3/t16?,17-,18-,19-,20+,21+,22-/m1/s1
InChIKeyPTSFKWJULIGWTJ-YHACROFZSA-N
XLogP5.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 175577699) is (8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol is C=C1C[C@H]2[C@@H]3CCC4CCCC[C@H]4[C@H]3CC[C@]2(CC)[C@@]1(O)CC.
What is the InChIKey of (8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is PTSFKWJULIGWTJ-YHACROFZSA-N. The full InChI is InChI=1S/C22H36O/c1-4-21-13-12-18-17-9-7-6-8-16(17)10-11-19(18)20(21)14-15(3)22(21,23)5-2/h16-20,23H,3-14H2,1-2H3/t16?,17-,18-,19-,20+,21+,22-/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 316.53 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S,17R)-13,17-diethyl-16-methylidene-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 175577699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).