(8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C23H36O2 — CID 130378582

IUPAC(8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCCOC[C@]12CCC(OCC)=CC1=CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H36O2/c1-4-24-16-23-14-10-18(25-5-2)15-17(23)8-9-19-20-7-6-12-22(20,3)13-11-21(19)23/h8,15,19-21H,4-7,9-14,16H2,1-3H3/t19-,20-,21-,22-,23+/m0/s1
InChIKeyISFOEVOEFMKRCX-XZCBWCRCSA-N
MW344.54 g/mol
LogP5.89
Rot. Bonds5

About (8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 130378582) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID130378582
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCCOC[C@]12CCC(OCC)=CC1=CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H36O2/c1-4-24-16-23-14-10-18(25-5-2)15-17(23)8-9-19-20-7-6-12-22(20,3)13-11-21(19)23/h8,15,19-21H,4-7,9-14,16H2,1-3H3/t19-,20-,21-,22-,23+/m0/s1
InChIKeyISFOEVOEFMKRCX-XZCBWCRCSA-N
XLogP5.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174381888
[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 54274637
(8R,9S,10R,13S,14S,17R)-3-ethoxy-10,13-dimethyl-3'-methylidenespiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
CID 67673841
(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3-trimethylsilyloxy-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 10253821
(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
CID 18645228
(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 22842444
(8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 73212112
(8S,9S,10R,11S,13S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70889173
(8S,9R,10R,13S,14S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 69264506
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
[(2S)-2-[(17R)-3-ethoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 137428917

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 130378582) is (8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CCOC[C@]12CCC(OCC)=CC1=CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is ISFOEVOEFMKRCX-XZCBWCRCSA-N. The full InChI is InChI=1S/C23H36O2/c1-4-24-16-23-14-10-18(25-5-2)15-17(23)8-9-19-20-7-6-12-22(20,3)13-11-21(19)23/h8,15,19-21H,4-7,9-14,16H2,1-3H3/t19-,20-,21-,22-,23+/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 344.54 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-3-ethoxy-10-(ethoxymethyl)-13-methyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 130378582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).