(8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene

C21H32O2S — CID 174413668

IUPAC(8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@H]1C=C[C@H]2[C@@H]3CCC4=CCCC(S(C)(=O)=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O2S/c1-14-8-11-17-16-10-9-15-6-5-7-19(24(4,22)23)21(15,3)18(16)12-13-20(14,17)2/h6,8,11,14,16-19H,5,7,9-10,12-13H2,1-4H3/t14-,16+,17+,18+,19?,20-,21+/m1/s1
InChIKeyRWBXCWZXKBWYLD-UXVNRTJJSA-N
MW348.55 g/mol
LogP4.77
Rot. Bonds1

About (8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene

(8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 174413668) has the molecular formula C21H32O2S and a molecular weight of 348.55 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID174413668
Molecular FormulaC21H32O2S
Molecular Weight348.55 g/mol
Exact Mass348.21
IUPAC Name(8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@H]1C=C[C@H]2[C@@H]3CCC4=CCCC(S(C)(=O)=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O2S/c1-14-8-11-17-16-10-9-15-6-5-7-19(24(4,22)23)21(15,3)18(16)12-13-20(14,17)2/h6,8,11,14,16-19H,5,7,9-10,12-13H2,1-4H3/t14-,16+,17+,18+,19?,20-,21+/m1/s1
InChIKeyRWBXCWZXKBWYLD-UXVNRTJJSA-N
XLogP4.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 174413668) is (8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene is C[C@@H]1C=C[C@H]2[C@@H]3CCC4=CCCC(S(C)(=O)=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is RWBXCWZXKBWYLD-UXVNRTJJSA-N. The full InChI is InChI=1S/C21H32O2S/c1-14-8-11-17-16-10-9-15-6-5-7-19(24(4,22)23)21(15,3)18(16)12-13-20(14,17)2/h6,8,11,14,16-19H,5,7,9-10,12-13H2,1-4H3/t14-,16+,17+,18+,19?,20-,21+/m1/s1.
What are the key properties of (8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene?
(8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 348.55 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 174413668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).