(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one

C19H20O2 — CID 1259524

IUPAC(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1)CCC1=C2CC[C@]2(C)C(=O)CC=C12
InChIInChI=1S/C19H20O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6-7,11H,3,5,8-10H2,1-2H3/t19-/m0/s1
InChIKeyGYDAWQFRJMIWHJ-IBGZPJMESA-N
MW280.37 g/mol
LogP4.09
Rot. Bonds1

About (13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one

(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 1259524) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID1259524
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc2c(c1)CCC1=C2CC[C@]2(C)C(=O)CC=C12
InChIInChI=1S/C19H20O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6-7,11H,3,5,8-10H2,1-2H3/t19-/m0/s1
InChIKeyGYDAWQFRJMIWHJ-IBGZPJMESA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(13R)-13-ethyl-3-methoxy-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 40572070
(3aR)-3a-ethyl-8-methoxy-2,4,5,10-tetrahydrocyclopenta[a]fluoren-3-one
CID 27236272
8-methoxy-1,4a-dimethyl-3,4,5,6,11,12-hexahydrochrysen-2-one
CID 626247
(3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 2983398
[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 1258673
7-methoxy-3,4,9,10-tetrahydro-2H-phenanthren-1-one
CID 615098
(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 15713345
(3aS)-8-methoxy-3a-methyl-4,5-dihydro-2H-indeno[4,5-b][1]benzothiol-3-one
CID 59953130
(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene
CID 101362702
7-methoxy-9,10-dihydrophenanthrene-1,4-dione
CID 23251755
(13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54537119
(8R,9S,13S)-3-methoxy-13-methyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10869758

Frequently Asked Questions

What is the IUPAC name of (13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one (CID 1259524) is (13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one is COc1ccc2c(c1)CCC1=C2CC[C@]2(C)C(=O)CC=C12.
What is the InChIKey of (13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is GYDAWQFRJMIWHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6-7,11H,3,5,8-10H2,1-2H3/t19-/m0/s1.
What are the key properties of (13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one?
(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 280.37 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 1259524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).