(8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol

C30H45NO3 — CID 123229676

IUPAC(8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol
SMILESCN(C)c1ccc(CCOCC[C@H]2CC[C@H]3[C@@H]4CCC5CC(O)(O)CCC5=C4CC[C@]23C)cc1
InChIInChI=1S/C30H45NO3/c1-29-16-12-26-25-13-17-30(32,33)20-22(25)6-10-27(26)28(29)11-7-23(29)15-19-34-18-14-21-4-8-24(9-5-21)31(2)3/h4-5,8-9,22-23,27-28,32-33H,6-7,10-20H2,1-3H3/t22?,23-,27-,28+,29-/m1/s1
InChIKeyJEIYRQQMVPDNMF-KLKPJVRHSA-N
MW467.69 g/mol
LogP5.72
Rot. Bonds7

About (8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol

(8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol (PubChem CID 123229676) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is (8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol.

Molecular Properties

Compound Name(8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol
PubChem CID123229676
Molecular FormulaC30H45NO3
Molecular Weight467.69 g/mol
Exact Mass467.34
IUPAC Name(8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol
SMILESCN(C)c1ccc(CCOCC[C@H]2CC[C@H]3[C@@H]4CCC5CC(O)(O)CCC5=C4CC[C@]23C)cc1
InChIInChI=1S/C30H45NO3/c1-29-16-12-26-25-13-17-30(32,33)20-22(25)6-10-27(26)28(29)11-7-23(29)15-19-34-18-14-21-4-8-24(9-5-21)31(2)3/h4-5,8-9,22-23,27-28,32-33H,6-7,10-20H2,1-3H3/t22?,23-,27-,28+,29-/m1/s1
InChIKeyJEIYRQQMVPDNMF-KLKPJVRHSA-N
XLogP5.72
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol?
The IUPAC name of (8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol (CID 123229676) is (8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol.
What is the SMILES notation for (8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol?
The canonical SMILES for (8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol is CN(C)c1ccc(CCOCC[C@H]2CC[C@H]3[C@@H]4CCC5CC(O)(O)CCC5=C4CC[C@]23C)cc1.
What is the InChIKey of (8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol?
The InChIKey is JEIYRQQMVPDNMF-KLKPJVRHSA-N. The full InChI is InChI=1S/C30H45NO3/c1-29-16-12-26-25-13-17-30(32,33)20-22(25)6-10-27(26)28(29)11-7-23(29)15-19-34-18-14-21-4-8-24(9-5-21)31(2)3/h4-5,8-9,22-23,27-28,32-33H,6-7,10-20H2,1-3H3/t22?,23-,27-,28+,29-/m1/s1.
What are the key properties of (8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol?
(8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol has a molecular weight of 467.69 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13R,14S,17R)-17-[2-[2-[4-(dimethylamino)phenyl]ethoxy]ethyl]-13-methyl-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol is sourced from PubChem (CID 123229676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).