(10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene

C20H28O — CID 54558978

IUPAC(10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=CCC3C4CCC=C4CCC3[C@@]2(C)CC1C
InChIInChI=1S/C20H28O/c1-13-12-20(2)15(11-19(13)21-3)8-9-17-16-6-4-5-14(16)7-10-18(17)20/h5,8,11,13,16-18H,4,6-7,9-10,12H2,1-3H3/t13?,16?,17?,18?,20-/m0/s1
InChIKeyZPEKVMUWAXQJHL-HPRXTNQISA-N
MW284.44 g/mol
LogP5.26
Rot. Bonds1

About (10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene

(10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene (PubChem CID 54558978) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
PubChem CID54558978
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=CCC3C4CCC=C4CCC3[C@@]2(C)CC1C
InChIInChI=1S/C20H28O/c1-13-12-20(2)15(11-19(13)21-3)8-9-17-16-6-4-5-14(16)7-10-18(17)20/h5,8,11,13,16-18H,4,6-7,9-10,12H2,1-3H3/t13?,16?,17?,18?,20-/m0/s1
InChIKeyZPEKVMUWAXQJHL-HPRXTNQISA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene (CID 54558978) is (10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is COC1=CC2=CCC3C4CCC=C4CCC3[C@@]2(C)CC1C.
What is the InChIKey of (10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The InChIKey is ZPEKVMUWAXQJHL-HPRXTNQISA-N. The full InChI is InChI=1S/C20H28O/c1-13-12-20(2)15(11-19(13)21-3)8-9-17-16-6-4-5-14(16)7-10-18(17)20/h5,8,11,13,16-18H,4,6-7,9-10,12H2,1-3H3/t13?,16?,17?,18?,20-/m0/s1.
What are the key properties of (10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
(10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene has a molecular weight of 284.44 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-3-methoxy-2,10-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 54558978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).