(3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol

C27H39NO2 — CID 126615550

About (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol

(3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol (PubChem CID 126615550) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol.

Molecular Properties

• Compound Name: (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol
• PubChem CID: 126615550
• Molecular Formula: C27H39NO2
• Molecular Weight: 409.61 g/mol
• Exact Mass: 409.30
• IUPAC Name: (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol
• SMILES: CN(C)c1ccc(C2C[C@@]3(C)C(CC[C@@H]3O)C3CC[C@H]4C[C@]5(CC[C@@H]4C23)CO5)cc1
• InChI: InChI=1S/C27H39NO2/c1-26-15-22(17-4-7-19(8-5-17)28(2)3)25-20-12-13-27(16-30-27)14-18(20)6-9-21(25)23(26)10-11-24(26)29/h4-5,7-8,18,20-25,29H,6,9-16H2,1-3H3/t18-,20-,21?,22?,23?,24-,25?,26-,27+/m0/s1
• InChIKey: BSGOWAJKYSAVNU-ZNASGMAWSA-N
• XLogP: 5.23
• TPSA: 36.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol?

The IUPAC name of (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol (CID 126615550) is (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol.

What is the SMILES notation for (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol?

The canonical SMILES for (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol is CN(C)c1ccc(C2C[C@@]3(C)C(CC[C@@H]3O)C3CC[C@H]4C[C@]5(CC[C@@H]4C23)CO5)cc1.

What is the InChIKey of (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol?

The InChIKey is BSGOWAJKYSAVNU-ZNASGMAWSA-N. The full InChI is InChI=1S/C27H39NO2/c1-26-15-22(17-4-7-19(8-5-17)28(2)3)25-20-12-13-27(16-30-27)14-18(20)6-9-21(25)23(26)10-11-24(26)29/h4-5,7-8,18,20-25,29H,6,9-16H2,1-3H3/t18-,20-,21?,22?,23?,24-,25?,26-,27+/m0/s1.

What are the key properties of (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol?

(3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol has a molecular weight of 409.61 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol is sourced from PubChem (CID 126615550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).