(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

C20H28O3 — CID 91742344

IUPAC(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
SMILESCO[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1OC
InChIInChI=1S/C20H28O3/c1-20-9-8-15-14-7-5-13(21)10-12(14)4-6-16(15)17(20)11-18(22-2)19(20)23-3/h5,7,10,15-19,21H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1
InChIKeyPXIJKXYXSAXKLQ-NADOGSGZSA-N
MW316.44 g/mol
LogP3.89
Rot. Bonds2

About (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

(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 (PubChem CID 91742344) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91742344
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(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
SMILESCO[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1OC
InChIInChI=1S/C20H28O3/c1-20-9-8-15-14-7-5-13(21)10-12(14)4-6-16(15)17(20)11-18(22-2)19(20)23-3/h5,7,10,15-19,21H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1
InChIKeyPXIJKXYXSAXKLQ-NADOGSGZSA-N
XLogP3.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide
CID 71529260
[(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87976467
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(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,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679
16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
(8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10401972
(1R,2S,4S,6R,7S,10S)-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),12,14-trien-14-ol
CID 21117643
(13S)-17-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 126547934
(8R,9S,13S,14S,16S,17S)-16-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 102318343

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1OC.
What is the InChIKey of (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?
The InChIKey is PXIJKXYXSAXKLQ-NADOGSGZSA-N. The full InChI is InChI=1S/C20H28O3/c1-20-9-8-15-14-7-5-13(21)10-12(14)4-6-16(15)17(20)11-18(22-2)19(20)23-3/h5,7,10,15-19,21H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.44 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91742344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).