(13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol

C20H28O3 — CID 161024241

IUPAC(13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol
SMILESCO[C@H]1[C@@H](O)C(O)C2C3CCc4cc(C)ccc4C3CC[C@@]21C
InChIInChI=1S/C20H28O3/c1-11-4-6-13-12(10-11)5-7-15-14(13)8-9-20(2)16(15)17(21)18(22)19(20)23-3/h4,6,10,14-19,21-22H,5,7-9H2,1-3H3/t14?,15?,16?,17?,18-,19-,20-/m0/s1
InChIKeySHSBATAEXUOZCH-YAQFZYRKSA-N
MW316.44 g/mol
LogP2.81
Rot. Bonds1

About (13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol

(13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol (PubChem CID 161024241) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol.

Molecular Properties

Compound Name(13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol
PubChem CID161024241
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol
SMILESCO[C@H]1[C@@H](O)C(O)C2C3CCc4cc(C)ccc4C3CC[C@@]21C
InChIInChI=1S/C20H28O3/c1-11-4-6-13-12(10-11)5-7-15-14(13)8-9-20(2)16(15)17(21)18(22)19(20)23-3/h4,6,10,14-19,21-22H,5,7-9H2,1-3H3/t14?,15?,16?,17?,18-,19-,20-/m0/s1
InChIKeySHSBATAEXUOZCH-YAQFZYRKSA-N
XLogP2.81
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol with MolForge

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Related Compounds

(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 66850379
(8R,9S,13S,14S,15S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 165160466
(8R,9S,13S,14S)-15-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 148549783
(8R,9S,13S,14S,16R,17R)-16,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 91742344
(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate
CID 159446750

Frequently Asked Questions

What is the IUPAC name of (13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol?
The IUPAC name of (13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol (CID 161024241) is (13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol.
What is the SMILES notation for (13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol?
The canonical SMILES for (13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol is CO[C@H]1[C@@H](O)C(O)C2C3CCc4cc(C)ccc4C3CC[C@@]21C.
What is the InChIKey of (13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol?
The InChIKey is SHSBATAEXUOZCH-YAQFZYRKSA-N. The full InChI is InChI=1S/C20H28O3/c1-11-4-6-13-12(10-11)5-7-15-14(13)8-9-20(2)16(15)17(21)18(22)19(20)23-3/h4,6,10,14-19,21-22H,5,7-9H2,1-3H3/t14?,15?,16?,17?,18-,19-,20-/m0/s1.
What are the key properties of (13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol?
(13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol has a molecular weight of 316.44 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol is sourced from PubChem (CID 161024241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).