(7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C23H30O3 — CID 18631871

IUPAC(7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C2=C(OC)C(=O)C=C(C)[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2[C@@H]1C
InChIInChI=1S/C23H30O3/c1-12-11-17(24)21(26-6)20-14(3)13(2)19-15-7-8-18(25)22(15,4)10-9-16(19)23(12,20)5/h11,13,15-16,19H,3,7-10H2,1-2,4-6H3/t13-,15+,16+,19+,22+,23-/m1/s1
InChIKeyMAVSDTSEDQQFSV-BECSTCAASA-N
MW354.49 g/mol
LogP4.64
Rot. Bonds1

About (7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

(7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 18631871) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is (7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID18631871
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name(7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C2=C(OC)C(=O)C=C(C)[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2[C@@H]1C
InChIInChI=1S/C23H30O3/c1-12-11-17(24)21(26-6)20-14(3)13(2)19-15-7-8-18(25)22(15,4)10-9-16(19)23(12,20)5/h11,13,15-16,19H,3,7-10H2,1-2,4-6H3/t13-,15+,16+,19+,22+,23-/m1/s1
InChIKeyMAVSDTSEDQQFSV-BECSTCAASA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

[(7S,8R,9S,10S,13S,14S,16S)-16-fluoro-1,7,10,13-tetramethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 70386225
(8R,9R,10R,13S,14S)-1,7,10,13-tetramethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57079872
[(8R,9R,10R,13S,14S)-7,10,13-trimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 57063288
(7S,8R,9S,10S,13S,14S,16R)-4-ethylsulfanyl-16-fluoro-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70386762
(7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57205344
(8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70386816
(8R,9R,10R,13S,14S)-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57292939
(7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57180790
(8R,9R,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70401979
3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 59877632
(8R,9S,10R,13S,14S)-7-butyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18632060
(1R,2S,4R,10R,11S,14S,18S)-10,14-dimethyl-3-azapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-7,15-dione
CID 10086122

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 18631871) is (7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is C=C1C2=C(OC)C(=O)C=C(C)[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2[C@@H]1C.
What is the InChIKey of (7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is MAVSDTSEDQQFSV-BECSTCAASA-N. The full InChI is InChI=1S/C23H30O3/c1-12-11-17(24)21(26-6)20-14(3)13(2)19-15-7-8-18(25)22(15,4)10-9-16(19)23(12,20)5/h11,13,15-16,19H,3,7-10H2,1-2,4-6H3/t13-,15+,16+,19+,22+,23-/m1/s1.
What are the key properties of (7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 354.49 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10S,13S,14S)-4-methoxy-1,7,10,13-tetramethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 18631871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).