(8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile

C25H31NO3 — CID 71079784

IUPAC(8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile
SMILESCOc1ccc2c(c1)CC[C@]1(C#N)C2=CC[C@@]2(C)C1CC[C@@H]2OC1CCCCO1
InChIInChI=1S/C25H31NO3/c1-24-12-11-20-19-7-6-18(27-2)15-17(19)10-13-25(20,16-26)21(24)8-9-22(24)29-23-5-3-4-14-28-23/h6-7,11,15,21-23H,3-5,8-10,12-14H2,1-2H3/t21?,22-,23?,24-,25-/m0/s1
InChIKeyQHFOURHUEOOILT-RNJLCNHASA-N
MW393.53 g/mol
LogP5.27
Rot. Bonds3

About (8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile

(8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile (PubChem CID 71079784) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile.

Molecular Properties

Compound Name(8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile
PubChem CID71079784
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile
SMILESCOc1ccc2c(c1)CC[C@]1(C#N)C2=CC[C@@]2(C)C1CC[C@@H]2OC1CCCCO1
InChIInChI=1S/C25H31NO3/c1-24-12-11-20-19-7-6-18(27-2)15-17(19)10-13-25(20,16-26)21(24)8-9-22(24)29-23-5-3-4-14-28-23/h6-7,11,15,21-23H,3-5,8-10,12-14H2,1-2H3/t21?,22-,23?,24-,25-/m0/s1
InChIKeyQHFOURHUEOOILT-RNJLCNHASA-N
XLogP5.27
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile?
The IUPAC name of (8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile (CID 71079784) is (8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile.
What is the SMILES notation for (8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile?
The canonical SMILES for (8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile is COc1ccc2c(c1)CC[C@]1(C#N)C2=CC[C@@]2(C)C1CC[C@@H]2OC1CCCCO1.
What is the InChIKey of (8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile?
The InChIKey is QHFOURHUEOOILT-RNJLCNHASA-N. The full InChI is InChI=1S/C25H31NO3/c1-24-12-11-20-19-7-6-18(27-2)15-17(19)10-13-25(20,16-26)21(24)8-9-22(24)29-23-5-3-4-14-28-23/h6-7,11,15,21-23H,3-5,8-10,12-14H2,1-2H3/t21?,22-,23?,24-,25-/m0/s1.
What are the key properties of (8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile?
(8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile has a molecular weight of 393.53 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,13S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-8-carbonitrile is sourced from PubChem (CID 71079784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).