(6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol

C27H39NO2 — CID 10112199

IUPAC(6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
SMILESCC[C@]1(C)CCC2=C1CCC1C2[C@@H](O)[C@H](O)C2CC(Nc3ccccc3)CC[C@]12C
InChIInChI=1S/C27H39NO2/c1-4-26(2)14-13-19-20(26)10-11-21-23(19)25(30)24(29)22-16-18(12-15-27(21,22)3)28-17-8-6-5-7-9-17/h5-9,18,21-25,28-30H,4,10-16H2,1-3H3/t18?,21?,22?,23?,24-,25-,26-,27-/m1/s1
InChIKeyFAJDRWFXJNRXOY-BDOOOCGTSA-N
MW409.61 g/mol
LogP5.54
Rot. Bonds3

About (6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol

(6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol (PubChem CID 10112199) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol.

Molecular Properties

Compound Name(6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
PubChem CID10112199
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name(6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol
SMILESCC[C@]1(C)CCC2=C1CCC1C2[C@@H](O)[C@H](O)C2CC(Nc3ccccc3)CC[C@]12C
InChIInChI=1S/C27H39NO2/c1-4-26(2)14-13-19-20(26)10-11-21-23(19)25(30)24(29)22-16-18(12-15-27(21,22)3)28-17-8-6-5-7-9-17/h5-9,18,21-25,28-30H,4,10-16H2,1-3H3/t18?,21?,22?,23?,24-,25-,26-,27-/m1/s1
InChIKeyFAJDRWFXJNRXOY-BDOOOCGTSA-N
XLogP5.54
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol?
The IUPAC name of (6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol (CID 10112199) is (6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol.
What is the SMILES notation for (6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol?
The canonical SMILES for (6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol is CC[C@]1(C)CCC2=C1CCC1C2[C@@H](O)[C@H](O)C2CC(Nc3ccccc3)CC[C@]12C.
What is the InChIKey of (6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol?
The InChIKey is FAJDRWFXJNRXOY-BDOOOCGTSA-N. The full InChI is InChI=1S/C27H39NO2/c1-4-26(2)14-13-19-20(26)10-11-21-23(19)25(30)24(29)22-16-18(12-15-27(21,22)3)28-17-8-6-5-7-9-17/h5-9,18,21-25,28-30H,4,10-16H2,1-3H3/t18?,21?,22?,23?,24-,25-,26-,27-/m1/s1.
What are the key properties of (6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol?
(6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol has a molecular weight of 409.61 g/mol, XLogP of 5.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,10R,17R)-3-anilino-17-ethyl-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol is sourced from PubChem (CID 10112199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).