methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate

C20H20O4 — CID 134977395

IUPACmethyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC=C1c3ccc(OC)cc3CCC12
InChIInChI=1S/C20H20O4/c1-23-13-4-5-14-12(11-13)3-7-16-15(14)6-8-17-18(21)9-10-20(16,17)19(22)24-2/h4-6,9-11,16-17H,3,7-8H2,1-2H3/t16?,17-,20+/m1/s1
InChIKeyIWHNGBNENSQVSD-HXCIKOOASA-N
MW324.38 g/mol
LogP2.96
Rot. Bonds2

About methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate

methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate (PubChem CID 134977395) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate.

Molecular Properties

Compound Namemethyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate
PubChem CID134977395
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Namemethyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1CC=C1c3ccc(OC)cc3CCC12
InChIInChI=1S/C20H20O4/c1-23-13-4-5-14-12(11-13)3-7-16-15(14)6-8-17-18(21)9-10-20(16,17)19(22)24-2/h4-6,9-11,16-17H,3,7-8H2,1-2H3/t16?,17-,20+/m1/s1
InChIKeyIWHNGBNENSQVSD-HXCIKOOASA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate with MolForge

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Related Compounds

methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate
CID 134949654
(4aR,4bS,12aS)-2,3-difluoro-8-methoxy-4a,4b,5,6,12,12a-hexahydrochrysene-1,4-dione
CID 134879809
methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11557612
(8R)-3-methoxy-7,8,12,13,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene
CID 142141815
methyl 5-cyano-4-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carboxylate
CID 3567475
(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate
CID 14691845
(8R,9S,13S,14R)-3-methoxy-14-methyl-7,8,9,11,12,13-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 44631144
(2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one
CID 125489078
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
(3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione
CID 134961306
(3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one
CID 849515
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529

Frequently Asked Questions

What is the IUPAC name of methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate?
The IUPAC name of methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate (CID 134977395) is methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate.
What is the SMILES notation for methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate?
The canonical SMILES for methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate is COC(=O)[C@]12C=CC(=O)[C@H]1CC=C1c3ccc(OC)cc3CCC12.
What is the InChIKey of methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate?
The InChIKey is IWHNGBNENSQVSD-HXCIKOOASA-N. The full InChI is InChI=1S/C20H20O4/c1-23-13-4-5-14-12(11-13)3-7-16-15(14)6-8-17-18(21)9-10-20(16,17)19(22)24-2/h4-6,9-11,16-17H,3,7-8H2,1-2H3/t16?,17-,20+/m1/s1.
What are the key properties of methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate?
methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13S,14S)-3-methoxy-17-oxo-7,8,12,13-tetrahydro-6H-cyclopenta[a]phenanthrene-14-carboxylate is sourced from PubChem (CID 134977395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).