(8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C20H28O2 — CID 140967152

IUPAC(8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C20H28O2/c1-19-11-4-3-5-14(19)6-7-15-16(19)10-12-20(13-22-2)17(15)8-9-18(20)21/h3,5-6,15-17H,4,7-13H2,1-2H3/t15-,16+,17+,19+,20-/m1/s1
InChIKeyMKXQSQSUSONSJK-QBYKVAOYSA-N
MW300.44 g/mol
LogP4.31
Rot. Bonds2

About (8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 140967152) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID140967152
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCOC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C20H28O2/c1-19-11-4-3-5-14(19)6-7-15-16(19)10-12-20(13-22-2)17(15)8-9-18(20)21/h3,5-6,15-17H,4,7-13H2,1-2H3/t15-,16+,17+,19+,20-/m1/s1
InChIKeyMKXQSQSUSONSJK-QBYKVAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

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10,13-Dimethyl-1,2,7,8,9,10,11,12,13,14,15,16-dodecahydro-cyclopenta[a]phenanthren-17-one
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Androsta-3,5-dien-17-one
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(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-3,4,7,8,9,10,11,12,13,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one
CID 10334324
[(8R,9S,10S,13S,14S)-13-methyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
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Pregnenolone methyl ether
CID 233254

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 140967152) is (8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is COC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is MKXQSQSUSONSJK-QBYKVAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-19-11-4-3-5-14(19)6-7-15-16(19)10-12-20(13-22-2)17(15)8-9-18(20)21/h3,5-6,15-17H,4,7-13H2,1-2H3/t15-,16+,17+,19+,20-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 300.44 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-(methoxymethyl)-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 140967152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).