(13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

C20H26O3 — CID 24761046

IUPAC(13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC[C@]12CCC3c4cc(OC)c(O)cc4CCC3C1C=C[C@@H]2O
InChIInChI=1S/C20H26O3/c1-3-20-9-8-13-14(16(20)6-7-19(20)22)5-4-12-10-17(21)18(23-2)11-15(12)13/h6-7,10-11,13-14,16,19,21-22H,3-5,8-9H2,1-2H3/t13?,14?,16?,19-,20-/m0/s1
InChIKeyACNQKPPIHGODND-BMSRGXOESA-N
MW314.43 g/mol
LogP3.78
Rot. Bonds2

About (13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

(13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 24761046) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID24761046
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC[C@]12CCC3c4cc(OC)c(O)cc4CCC3C1C=C[C@@H]2O
InChIInChI=1S/C20H26O3/c1-3-20-9-8-13-14(16(20)6-7-19(20)22)5-4-12-10-17(21)18(23-2)11-15(12)13/h6-7,10-11,13-14,16,19,21-22H,3-5,8-9H2,1-2H3/t13?,14?,16?,19-,20-/m0/s1
InChIKeyACNQKPPIHGODND-BMSRGXOESA-N
XLogP3.78
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol
CID 142142938
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
CID 169423931
CID 169423931
(14R,15S)-8-methoxytetracyclo[12.3.1.02,11.05,10]octadeca-5,7,9-triene-7,15-diol
CID 163624357
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
(8S,9S,14S)-2-methoxy-17-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 24788683
8-butyl-3-methoxy-7-methyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-ol
CID 59125908
diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate
CID 24749285
2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 163011107
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837
[(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 101243150
(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile
CID 67235265

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 24761046) is (13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is CC[C@]12CCC3c4cc(OC)c(O)cc4CCC3C1C=C[C@@H]2O.
What is the InChIKey of (13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is ACNQKPPIHGODND-BMSRGXOESA-N. The full InChI is InChI=1S/C20H26O3/c1-3-20-9-8-13-14(16(20)6-7-19(20)22)5-4-12-10-17(21)18(23-2)11-15(12)13/h6-7,10-11,13-14,16,19,21-22H,3-5,8-9H2,1-2H3/t13?,14?,16?,19-,20-/m0/s1.
What are the key properties of (13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 314.43 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-13-ethyl-2-methoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 24761046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).