(8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol

C20H26O2 — CID 173205600

IUPAC(8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCC[C@]12CC[C@@H]3c4cc(OC)ccc4CC[C@H]3C1=CC[C@H]2O
InChIInChI=1S/C20H26O2/c1-3-20-11-10-15-16(18(20)8-9-19(20)21)7-5-13-4-6-14(22-2)12-17(13)15/h4,6,8,12,15-16,19,21H,3,5,7,9-11H2,1-2H3/t15-,16+,19+,20-/m0/s1
InChIKeyCYUGZOVFHDIJEI-FIYPYCPBSA-N
MW298.43 g/mol
LogP4.22
Rot. Bonds2

About (8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 173205600) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol
PubChem CID173205600
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCC[C@]12CC[C@@H]3c4cc(OC)ccc4CC[C@H]3C1=CC[C@H]2O
InChIInChI=1S/C20H26O2/c1-3-20-11-10-15-16(18(20)8-9-19(20)21)7-5-13-4-6-14(22-2)12-17(13)15/h4,6,8,12,15-16,19,21H,3,5,7,9-11H2,1-2H3/t15-,16+,19+,20-/m0/s1
InChIKeyCYUGZOVFHDIJEI-FIYPYCPBSA-N
XLogP4.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 15713345
1-[4-(6-methoxy-2,3-dihydro-1H-inden-1-yl)piperidin-1-yl]propan-1-one
CID 21461194
3-(6-methoxy-2,3-dihydro-1H-inden-1-yl)pyrrolidine
CID 79368569
(4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
CID 173141390
1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)propan-1-ol
CID 79368775
6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 134188965
7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopropane]-2-ol
CID 115010787
(8R,9S,13S,14S)-13-ethyl-3-methoxy-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 14257189
2-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol;hydrochloride
CID 52911309
[(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol
CID 154358673
(4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
CID 173075604
[1-(ethylamino)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
CID 79248721

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol (CID 173205600) is (8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol is CC[C@]12CC[C@@H]3c4cc(OC)ccc4CC[C@H]3C1=CC[C@H]2O.
What is the InChIKey of (8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is CYUGZOVFHDIJEI-FIYPYCPBSA-N. The full InChI is InChI=1S/C20H26O2/c1-3-20-11-10-15-16(18(20)8-9-19(20)21)7-5-13-4-6-14(22-2)12-17(13)15/h4,6,8,12,15-16,19,21H,3,5,7,9-11H2,1-2H3/t15-,16+,19+,20-/m0/s1.
What are the key properties of (8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 298.43 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 173205600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).