(8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C29H40N2O2 — CID 90822925

About (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 90822925) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 90822925
• Molecular Formula: C29H40N2O2
• Molecular Weight: 448.65 g/mol
• Exact Mass: 448.31
• IUPAC Name: (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CN(C)c1ccc(C2C[C@@]3(C)[C@@H](CCC3(N)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C23)cc1
• InChI: InChI=1S/C29H40N2O2/c1-28-18-25(19-5-8-21(9-6-19)31(2)3)27-23-12-10-22(33)17-20(23)7-11-24(27)26(28)13-15-29(28,30)14-4-16-32/h5-6,8-9,17,24-26,32H,4,7,10-16,18,30H2,1-3H3/t24-,25?,26-,28-,29?/m0/s1
• InChIKey: FAALJJITLAZAGB-ACWONWRCSA-N
• XLogP: 5.12
• TPSA: 66.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 90822925) is (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(C)c1ccc(C2C[C@@]3(C)[C@@H](CCC3(N)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C23)cc1.

What is the InChIKey of (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is FAALJJITLAZAGB-ACWONWRCSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-28-18-25(19-5-8-21(9-6-19)31(2)3)27-23-12-10-22(33)17-20(23)7-11-24(27)26(28)13-15-29(28,30)14-4-16-32/h5-6,8-9,17,24-26,32H,4,7,10-16,18,30H2,1-3H3/t24-,25?,26-,28-,29?/m0/s1.

What are the key properties of (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 448.65 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13S,14S)-17-amino-11-[4-(dimethylamino)phenyl]-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90822925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).