(10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene

C22H30O — CID 54267372

IUPAC(10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CC1=CCC2C3CC=C4C=C(OC)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C22H30O/c1-5-15-7-9-19-18-8-6-16-14-17(23-4)10-12-22(16,3)20(18)11-13-21(15,19)2/h5-7,14,18-20H,1,8-13H2,2-4H3/t18?,19?,20?,21-,22+/m1/s1
InChIKeyRHRZNPCOWZFRMC-NWLWGFCCSA-N
MW310.48 g/mol
LogP5.81
Rot. Bonds2

About (10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene

(10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 54267372) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is (10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
PubChem CID54267372
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name(10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CC1=CCC2C3CC=C4C=C(OC)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C22H30O/c1-5-15-7-9-19-18-8-6-16-14-17(23-4)10-12-22(16,3)20(18)11-13-21(15,19)2/h5-7,14,18-20H,1,8-13H2,2-4H3/t18?,19?,20?,21-,22+/m1/s1
InChIKeyRHRZNPCOWZFRMC-NWLWGFCCSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene (CID 54267372) is (10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene is C=CC1=CCC2C3CC=C4C=C(OC)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is RHRZNPCOWZFRMC-NWLWGFCCSA-N. The full InChI is InChI=1S/C22H30O/c1-5-15-7-9-19-18-8-6-16-14-17(23-4)10-12-22(16,3)20(18)11-13-21(15,19)2/h5-7,14,18-20H,1,8-13H2,2-4H3/t18?,19?,20?,21-,22+/m1/s1.
What are the key properties of (10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene?
(10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 310.48 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-17-ethenyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 54267372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).