1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine

C30H46N2O — CID 171346831

About 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine

1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine (PubChem CID 171346831) has the molecular formula C30H46N2O and a molecular weight of 450.71 g/mol. Its IUPAC name is 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine
• PubChem CID: 171346831
• Molecular Formula: C30H46N2O
• Molecular Weight: 450.71 g/mol
• Exact Mass: 450.36
• IUPAC Name: 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine
• SMILES: C[C@]12CC[C@@H]3c4ccc(OCCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
• InChI: InChI=1S/C30H46N2O/c1-30-15-14-26-25-11-9-24(33-21-7-6-18-31-16-2-3-17-31)22-23(25)8-10-27(26)28(30)12-13-29(30)32-19-4-5-20-32/h9,11,22,26-29H,2-8,10,12-21H2,1H3/t26-,27-,28+,29+,30+/m1/s1
• InChIKey: BBPNHCYTOLQTJQ-ZNOUKXQUSA-N
• XLogP: 6.26
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.71
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine?

The IUPAC name of 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine (CID 171346831) is 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine.

What is the SMILES notation for 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine?

The canonical SMILES for 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine is C[C@]12CC[C@@H]3c4ccc(OCCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1.

What is the InChIKey of 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine?

The InChIKey is BBPNHCYTOLQTJQ-ZNOUKXQUSA-N. The full InChI is InChI=1S/C30H46N2O/c1-30-15-14-26-25-11-9-24(33-21-7-6-18-31-16-2-3-17-31)22-23(25)8-10-27(26)28(30)12-13-29(30)32-19-4-5-20-32/h9,11,22,26-29H,2-8,10,12-21H2,1H3/t26-,27-,28+,29+,30+/m1/s1.

What are the key properties of 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine?

1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine has a molecular weight of 450.71 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine is sourced from PubChem (CID 171346831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).