1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione

C31H45N3O3 — CID 67847867

About 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione

1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione (PubChem CID 67847867) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione
• PubChem CID: 67847867
• Molecular Formula: C31H45N3O3
• Molecular Weight: 507.72 g/mol
• Exact Mass: 507.35
• IUPAC Name: 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione
• SMILES: C[C@]12CC[C@@H]3c4ccc(OCCCN)cc4CC[C@H]3[C@@H]1CCC2NCCCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C31H45N3O3/c1-31-16-15-25-24-10-8-23(37-20-6-17-32)21-22(24)7-9-26(25)27(31)11-12-28(31)33-18-4-2-3-5-19-34-29(35)13-14-30(34)36/h8,10,13-14,21,25-28,33H,2-7,9,11-12,15-20,32H2,1H3/t25-,26-,27+,28?,31+/m1/s1
• InChIKey: OBZKWEODGKJKHA-LCFCZSBUSA-N
• XLogP: 4.71
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.72
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione?

The IUPAC name of 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione (CID 67847867) is 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione is C[C@]12CC[C@@H]3c4ccc(OCCCN)cc4CC[C@H]3[C@@H]1CCC2NCCCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione?

The InChIKey is OBZKWEODGKJKHA-LCFCZSBUSA-N. The full InChI is InChI=1S/C31H45N3O3/c1-31-16-15-25-24-10-8-23(37-20-6-17-32)21-22(24)7-9-26(25)27(31)11-12-28(31)33-18-4-2-3-5-19-34-29(35)13-14-30(34)36/h8,10,13-14,21,25-28,33H,2-7,9,11-12,15-20,32H2,1H3/t25-,26-,27+,28?,31+/m1/s1.

What are the key properties of 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione?

1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione has a molecular weight of 507.72 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[(8R,9S,13S,14S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 67847867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).