(3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile

C29H39NO — CID 57079451

IUPAC(3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
SMILESC[C@H](Cc1ccccc1)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@]1(C#N)CC3
InChIInChI=1S/C29H39NO/c1-20(17-21-7-5-4-6-8-21)24-9-10-25-23-12-16-29(19-30)18-22(31)11-15-28(29,3)26(23)13-14-27(24,25)2/h4-8,20,22,24-25,31H,9-18H2,1-3H3/t20-,22-,24-,25+,27-,28-,29+/m1/s1
InChIKeyNYPLXULNTOHXNJ-KGFRTOJSSA-N
MW417.64 g/mol
LogP6.84
Rot. Bonds3

About (3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile

(3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile (PubChem CID 57079451) has the molecular formula C29H39NO and a molecular weight of 417.64 g/mol. Its IUPAC name is (3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile.

Molecular Properties

Compound Name(3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
PubChem CID57079451
Molecular FormulaC29H39NO
Molecular Weight417.64 g/mol
Exact Mass417.30
IUPAC Name(3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
SMILESC[C@H](Cc1ccccc1)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@]1(C#N)CC3
InChIInChI=1S/C29H39NO/c1-20(17-21-7-5-4-6-8-21)24-9-10-25-23-12-16-29(19-30)18-22(31)11-15-28(29,3)26(23)13-14-27(24,25)2/h4-8,20,22,24-25,31H,9-18H2,1-3H3/t20-,22-,24-,25+,27-,28-,29+/m1/s1
InChIKeyNYPLXULNTOHXNJ-KGFRTOJSSA-N
XLogP6.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
The IUPAC name of (3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile (CID 57079451) is (3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile.
What is the SMILES notation for (3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
The canonical SMILES for (3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile is C[C@H](Cc1ccccc1)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@]1(C#N)CC3.
What is the InChIKey of (3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
The InChIKey is NYPLXULNTOHXNJ-KGFRTOJSSA-N. The full InChI is InChI=1S/C29H39NO/c1-20(17-21-7-5-4-6-8-21)24-9-10-25-23-12-16-29(19-30)18-22(31)11-15-28(29,3)26(23)13-14-27(24,25)2/h4-8,20,22,24-25,31H,9-18H2,1-3H3/t20-,22-,24-,25+,27-,28-,29+/m1/s1.
What are the key properties of (3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile?
(3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile has a molecular weight of 417.64 g/mol, XLogP of 6.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-1-phenylpropan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile is sourced from PubChem (CID 57079451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).