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

C33H57BrN2O4 — CID 164947305

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

carbon dioxide;prop-1-ene;(2S,10S,13S,16S,17R)-10,13,17-trimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bromide (PubChem CID 164947305) has the molecular formula C33H57BrN2O4 and a molecular weight of 625.73 g/mol. Its IUPAC name is carbon dioxide;prop-1-ene;(2S,10S,13S,16S,17R)-10,13,17-trimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bromide.

Molecular Properties

• Compound Name: carbon dioxide;prop-1-ene;(2S,10S,13S,16S,17R)-10,13,17-trimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bromide
• PubChem CID: 164947305
• Molecular Formula: C33H57BrN2O4
• Molecular Weight: 625.73 g/mol
• Exact Mass: 624.35
• IUPAC Name: carbon dioxide;prop-1-ene;(2S,10S,13S,16S,17R)-10,13,17-trimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bromide
• SMILES: C=CC.C[C@H]1[C@@H]([N+]2(C)CCCC2)CC2C3CCC4CC(O)[C@@H](N5CCOCC5)C[C@]4(C)C3CC[C@@]21C.O=C=O.[Br-]
• InChI: InChI=1S/C29H51N2O2.C3H6.CO2.BrH/c1-20-26(31(4)13-5-6-14-31)18-24-22-8-7-21-17-27(32)25(30-11-15-33-16-12-30)19-29(21,3)23(22)9-10-28(20,24)2;1-3-2;2-1-3;/h20-27,32H,5-19H2,1-4H3;3H,1H2,2H3;;1H/q+1;;;/p-1/t20-,21?,22?,23?,24?,25-,26-,27?,28+,29-;;;/m0.../s1
• InChIKey: JJZHMFQEXYLKAJ-UTLJXTQPSA-M
• XLogP: 2.17
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of carbon dioxide;prop-1-ene;(2S,10S,13S,16S,17R)-10,13,17-trimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bromide (CID 164947305) is carbon dioxide;prop-1-ene;(2S,10S,13S,16S,17R)-10,13,17-trimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bromide.

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

The canonical SMILES for carbon dioxide;prop-1-ene;(2S,10S,13S,16S,17R)-10,13,17-trimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bromide is C=CC.C[C@H]1[C@@H]([N+]2(C)CCCC2)CC2C3CCC4CC(O)[C@@H](N5CCOCC5)C[C@]4(C)C3CC[C@@]21C.O=C=O.[Br-].

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

The InChIKey is JJZHMFQEXYLKAJ-UTLJXTQPSA-M. The full InChI is InChI=1S/C29H51N2O2.C3H6.CO2.BrH/c1-20-26(31(4)13-5-6-14-31)18-24-22-8-7-21-17-27(32)25(30-11-15-33-16-12-30)19-29(21,3)23(22)9-10-28(20,24)2;1-3-2;2-1-3;/h20-27,32H,5-19H2,1-4H3;3H,1H2,2H3;;1H/q+1;;;/p-1/t20-,21?,22?,23?,24?,25-,26-,27?,28+,29-;;;/m0.../s1.

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

carbon dioxide;prop-1-ene;(2S,10S,13S,16S,17R)-10,13,17-trimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bromide has a molecular weight of 625.73 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;prop-1-ene;(2S,10S,13S,16S,17R)-10,13,17-trimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;bromide is sourced from PubChem (CID 164947305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).