(13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one

C20H20O2 — CID 15427863

IUPAC(13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one
SMILESC=C1C[C@@]2(C)C(=O)CC[C@H]2c2ccc3cc(OC)ccc3c21
InChIInChI=1S/C20H20O2/c1-12-11-20(2)17(8-9-18(20)21)16-6-4-13-10-14(22-3)5-7-15(13)19(12)16/h4-7,10,17H,1,8-9,11H2,2-3H3/t17-,20+/m0/s1
InChIKeyIKQQFHOFRNFLSQ-FXAWDEMLSA-N
MW292.38 g/mol
LogP4.72
Rot. Bonds1

About (13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one

(13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one (PubChem CID 15427863) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one
PubChem CID15427863
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name(13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one
SMILESC=C1C[C@@]2(C)C(=O)CC[C@H]2c2ccc3cc(OC)ccc3c21
InChIInChI=1S/C20H20O2/c1-12-11-20(2)17(8-9-18(20)21)16-6-4-13-10-14(22-3)5-7-15(13)19(12)16/h4-7,10,17H,1,8-9,11H2,2-3H3/t17-,20+/m0/s1
InChIKeyIKQQFHOFRNFLSQ-FXAWDEMLSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,9bS)-6-methoxy-3a-methyl-5-methylidene-1,2,4,9b-tetrahydrocyclopenta[a]naphthalen-3-one
CID 10586260
8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one
CID 626328
(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
CID 22295889
(13R,14R)-3-methoxy-11,12,13,14,15,17-hexahydrocyclopenta[a]phenanthren-16-one
CID 57376665
(13R,14R,17S)-3-methoxy-13,17-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene
CID 95564593
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
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
(1S,11S,15R)-5-methoxy-15-methyl-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
CID 10446656
(3Z,3aS,9bR)-3-ethylidene-7-methoxy-3a-methyl-2,4,5,9b-tetrahydro-1H-cyclopenta[a]naphthalene
CID 10999207
[(13S,17S)-3-methoxy-13-methyl-11-oxo-16,17-dihydro-12H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70125413
[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
(3aS,3bS,9bS,11aS)-7-methoxy-11a-methyl-2,3,3a,3b,4,9b,10,11-octahydroindeno[4,5-c]thiochromen-1-one
CID 100903432

Frequently Asked Questions

What is the IUPAC name of (13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one (CID 15427863) is (13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one is C=C1C[C@@]2(C)C(=O)CC[C@H]2c2ccc3cc(OC)ccc3c21.
What is the InChIKey of (13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is IKQQFHOFRNFLSQ-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H20O2/c1-12-11-20(2)17(8-9-18(20)21)16-6-4-13-10-14(22-3)5-7-15(13)19(12)16/h4-7,10,17H,1,8-9,11H2,2-3H3/t17-,20+/m0/s1.
What are the key properties of (13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one?
(13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 292.38 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 15427863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).