(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C20H30O2 — CID 138979080

IUPAC(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]32)C1
InChIInChI=1S/C20H30O2/c1-20-11-10-16-15-7-5-14(21-2)12-13(15)4-6-17(16)18(20)8-9-19(20)22-3/h5,16-19H,4,6-12H2,1-3H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyVSFYXCKAFONQNT-SLHNCBLASA-N
MW302.46 g/mol
LogP4.86
Rot. Bonds2

About (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 138979080) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID138979080
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCOC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]32)C1
InChIInChI=1S/C20H30O2/c1-20-11-10-16-15-7-5-14(21-2)12-13(15)4-6-17(16)18(20)8-9-19(20)22-3/h5,16-19H,4,6-12H2,1-3H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyVSFYXCKAFONQNT-SLHNCBLASA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 138979080) is (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]32)C1.
What is the InChIKey of (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is VSFYXCKAFONQNT-SLHNCBLASA-N. The full InChI is InChI=1S/C20H30O2/c1-20-11-10-16-15-7-5-14(21-2)12-13(15)4-6-17(16)18(20)8-9-19(20)22-3/h5,16-19H,4,6-12H2,1-3H3/t16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 302.46 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 138979080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).