(2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C31H53N2O2+ — CID 164938762

About (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 164938762) has the molecular formula C31H53N2O2+ and a molecular weight of 485.78 g/mol. Its IUPAC name is (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 164938762
• Molecular Formula: C31H53N2O2+
• Molecular Weight: 485.78 g/mol
• Exact Mass: 485.41
• IUPAC Name: (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=CC[N+]1([C@H]2CC3C4CCC5CC(O)[C@@H](N6CCOCC6)C[C@]5(C)C4CC[C@]3(C)[C@H]2C)CCCC1
• InChI: InChI=1S/C31H53N2O2/c1-5-14-33(15-6-7-16-33)28-20-26-24-9-8-23-19-29(34)27(32-12-17-35-18-13-32)21-31(23,4)25(24)10-11-30(26,3)22(28)2/h5,22-29,34H,1,6-21H2,2-4H3/q+1/t22-,23?,24?,25?,26?,27-,28-,29?,30+,31-/m0/s1
• InChIKey: CQQBMDVMHREDPL-ATLLFKRJSA-N
• XLogP: 5.11
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.78
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 164938762) is (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=CC[N+]1([C@H]2CC3C4CCC5CC(O)[C@@H](N6CCOCC6)C[C@]5(C)C4CC[C@]3(C)[C@H]2C)CCCC1.

What is the InChIKey of (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is CQQBMDVMHREDPL-ATLLFKRJSA-N. The full InChI is InChI=1S/C31H53N2O2/c1-5-14-33(15-6-7-16-33)28-20-26-24-9-8-23-19-29(34)27(32-12-17-35-18-13-32)21-31(23,4)25(24)10-11-30(26,3)22(28)2/h5,22-29,34H,1,6-21H2,2-4H3/q+1/t22-,23?,24?,25?,26?,27-,28-,29?,30+,31-/m0/s1.

What are the key properties of (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 485.78 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,10S,13S,16S,17R)-10,13,17-trimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 164938762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).