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

C20H28O2 — CID 11278001

IUPAC(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]12
InChIInChI=1S/C20H28O2/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/h5,7,12,16-19H,4,6,8-11H2,1-3H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyUJVDXOJUUSHVJY-SLHNCBLASA-N
MW300.44 g/mol
LogP4.57
Rot. Bonds2

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

(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 11278001) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID11278001
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]12
InChIInChI=1S/C20H28O2/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/h5,7,12,16-19H,4,6,8-11H2,1-3H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyUJVDXOJUUSHVJY-SLHNCBLASA-N
XLogP4.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 11278001) is (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is UJVDXOJUUSHVJY-SLHNCBLASA-N. The full InChI is InChI=1S/C20H28O2/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/h5,7,12,16-19H,4,6,8-11H2,1-3H3/t16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(8R,9S,13S,14S,17S)-3,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 300.44 g/mol, XLogP of 4.57, 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-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 11278001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).