(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione

C19H28O3 — CID 155350133

IUPAC(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCO[C@@H]1C(=O)CC[C@@H]2[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]21
InChIInChI=1S/C19H28O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h11-15,18H,3-10H2,1-2H3/t11-,12-,13-,14+,15+,18+,19+/m1/s1
InChIKeyIHAUXQPIJDSZBP-QNURHWCPSA-N
MW304.43 g/mol
LogP3.40
Rot. Bonds1

About (4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione

(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 155350133) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID155350133
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCO[C@@H]1C(=O)CC[C@@H]2[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]21
InChIInChI=1S/C19H28O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h11-15,18H,3-10H2,1-2H3/t11-,12-,13-,14+,15+,18+,19+/m1/s1
InChIKeyIHAUXQPIJDSZBP-QNURHWCPSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
CID 166042235
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 155350146
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione;molecular hydrogen
CID 145130065
3-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 142612967
ethane;13-methyl-3-methylidene-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 155752586
(3R,5S,8R,9R,10S,13S,14S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 146659837
(6R,8R,10R,13S)-6-fluoro-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 139297596
3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 77460337
(3R,5S,9R,14S)-3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70845515

Frequently Asked Questions

What is the IUPAC name of (4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 155350133) is (4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione is CO[C@@H]1C(=O)CC[C@@H]2[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]21.
What is the InChIKey of (4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is IHAUXQPIJDSZBP-QNURHWCPSA-N. The full InChI is InChI=1S/C19H28O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h11-15,18H,3-10H2,1-2H3/t11-,12-,13-,14+,15+,18+,19+/m1/s1.
What are the key properties of (4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione?
(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 304.43 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 155350133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).