(9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene

C21H26 — CID 54014501

IUPAC(9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene
SMILESCC[C@H]1C=CC2=C3C=CC4=CC=CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H26/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h5-11,15,19H,4,12-14H2,1-3H3/t15-,19-,20-,21+/m0/s1
InChIKeyKUQYXCRSCUKMQZ-FCRQHZQGSA-N
MW278.44 g/mol
LogP5.76
Rot. Bonds1

About (9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene

(9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 54014501) has the molecular formula C21H26 and a molecular weight of 278.44 g/mol. Its IUPAC name is (9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene
PubChem CID54014501
Molecular FormulaC21H26
Molecular Weight278.44 g/mol
Exact Mass278.20
IUPAC Name(9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene
SMILESCC[C@H]1C=CC2=C3C=CC4=CC=CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H26/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h5-11,15,19H,4,12-14H2,1-3H3/t15-,19-,20-,21+/m0/s1
InChIKeyKUQYXCRSCUKMQZ-FCRQHZQGSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene (CID 54014501) is (9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene is CC[C@H]1C=CC2=C3C=CC4=CC=CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is KUQYXCRSCUKMQZ-FCRQHZQGSA-N. The full InChI is InChI=1S/C21H26/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h5-11,15,19H,4,12-14H2,1-3H3/t15-,19-,20-,21+/m0/s1.
What are the key properties of (9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene?
(9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 278.44 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R,13R,17S)-17-ethyl-10,13-dimethyl-9,11,12,17-tetrahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 54014501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).