(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one

C20H22O2 — CID 22295889

IUPAC(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
SMILESCC[C@@]12CCc3c(ccc4cc(OC)ccc34)[C@@H]1CCC2=O
InChIInChI=1S/C20H22O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h4-7,12,18H,3,8-11H2,1-2H3/t18-,20+/m0/s1
InChIKeyXMTSNGBXOXCTCF-AZUAARDMSA-N
MW294.39 g/mol
LogP4.64
Rot. Bonds2

About (13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one

(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one (PubChem CID 22295889) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
PubChem CID22295889
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
SMILESCC[C@@]12CCc3c(ccc4cc(OC)ccc34)[C@@H]1CCC2=O
InChIInChI=1S/C20H22O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h4-7,12,18H,3,8-11H2,1-2H3/t18-,20+/m0/s1
InChIKeyXMTSNGBXOXCTCF-AZUAARDMSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

13-ethyl-3-hydroxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
CID 624464
8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one
CID 626328
(13R,14R,17S)-3-methoxy-13,17-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene
CID 95564593
[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
(13R,14R)-3-methoxy-11,12,13,14,15,17-hexahydrocyclopenta[a]phenanthren-16-one
CID 57376665
(13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one
CID 15427863
[(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate
CID 71586796
(6-methoxy-1,2-dihydrocyclobuta[a]naphthalen-2-yl)methanamine
CID 14924019
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
(13S)-3-methoxy-11,12,13,17-tetrahydrocyclopenta[a]phenanthren-16-one
CID 98511136
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
7-methoxy-3-methyl-1,2-dihydrobenzo[e]phosphindole 3-oxide
CID 12500022

Frequently Asked Questions

What is the IUPAC name of (13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one (CID 22295889) is (13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one is CC[C@@]12CCc3c(ccc4cc(OC)ccc34)[C@@H]1CCC2=O.
What is the InChIKey of (13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one?
The InChIKey is XMTSNGBXOXCTCF-AZUAARDMSA-N. The full InChI is InChI=1S/C20H22O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h4-7,12,18H,3,8-11H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one?
(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one has a molecular weight of 294.39 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22295889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).