(8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol

C20H28O3 — CID 10757801

IUPAC(8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol
SMILESCCC1(O)C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21
InChIInChI=1S/C20H28O3/c1-3-20(23)11-15-13(14-5-4-12(21)10-17(14)20)8-9-19(2)16(15)6-7-18(19)22/h4-5,10,13,15-16,18,21-23H,3,6-9,11H2,1-2H3/t13-,15-,16+,18+,19+,20?/m1/s1
InChIKeySVRNDVIAXKHEIJ-LNVABPHUSA-N
MW316.44 g/mol
LogP3.66
Rot. Bonds1

About (8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol

(8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol (PubChem CID 10757801) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol
PubChem CID10757801
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol
SMILESCCC1(O)C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21
InChIInChI=1S/C20H28O3/c1-3-20(23)11-15-13(14-5-4-12(21)10-17(14)20)8-9-19(2)16(15)6-7-18(19)22/h4-5,10,13,15-16,18,21-23H,3,6-9,11H2,1-2H3/t13-,15-,16+,18+,19+,20?/m1/s1
InChIKeySVRNDVIAXKHEIJ-LNVABPHUSA-N
XLogP3.66
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol with MolForge

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Related Compounds

13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(6S,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 59725635
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(3R,4R,5S,6R)-2-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149158832
(8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol?
The IUPAC name of (8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol (CID 10757801) is (8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol?
The canonical SMILES for (8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol is CCC1(O)C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21.
What is the InChIKey of (8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol?
The InChIKey is SVRNDVIAXKHEIJ-LNVABPHUSA-N. The full InChI is InChI=1S/C20H28O3/c1-3-20(23)11-15-13(14-5-4-12(21)10-17(14)20)8-9-19(2)16(15)6-7-18(19)22/h4-5,10,13,15-16,18,21-23H,3,6-9,11H2,1-2H3/t13-,15-,16+,18+,19+,20?/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol?
(8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol has a molecular weight of 316.44 g/mol, XLogP of 3.66, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-6-ethyl-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,6,17-triol is sourced from PubChem (CID 10757801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).