[(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide

C33H58Br2N2O3 — CID 10327299

About [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide

[(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide (PubChem CID 10327299) has the molecular formula C33H58Br2N2O3 and a molecular weight of 690.65 g/mol. Its IUPAC name is [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide.

Molecular Properties

• Compound Name: [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide
• PubChem CID: 10327299
• Molecular Formula: C33H58Br2N2O3
• Molecular Weight: 690.65 g/mol
• Exact Mass: 688.28
• IUPAC Name: [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide
• SMILES: CC(=O)O[C@H]1C[C@@H]2CCC3C4C[C@H]([N+]5(C)CCCCC5)[C@H](O)[C@@]4(C)CCC3[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-]
• InChI: InChI=1S/C33H58N2O3.2BrH/c1-23(36)38-30-20-24-12-13-25-26(33(24,3)22-29(30)35(5)18-10-7-11-19-35)14-15-32(2)27(25)21-28(31(32)37)34(4)16-8-6-9-17-34;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2/t24-,25?,26?,27?,28-,29-,30-,31-,32-,33-;;/m0../s1
• InChIKey: SUKULMJPMHYWKC-YWKUDYGMSA-L
• XLogP: -0.45
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.65
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide?

The IUPAC name of [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide (CID 10327299) is [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide.

What is the SMILES notation for [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide?

The canonical SMILES for [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide is CC(=O)O[C@H]1C[C@@H]2CCC3C4C[C@H]([N+]5(C)CCCCC5)[C@H](O)[C@@]4(C)CCC3[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-].

What is the InChIKey of [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide?

The InChIKey is SUKULMJPMHYWKC-YWKUDYGMSA-L. The full InChI is InChI=1S/C33H58N2O3.2BrH/c1-23(36)38-30-20-24-12-13-25-26(33(24,3)22-29(30)35(5)18-10-7-11-19-35)14-15-32(2)27(25)21-28(31(32)37)34(4)16-8-6-9-17-34;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2/t24-,25?,26?,27?,28-,29-,30-,31-,32-,33-;;/m0../s1.

What are the key properties of [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide?

[(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide has a molecular weight of 690.65 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S,10S,13S,16S,17R)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide is sourced from PubChem (CID 10327299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).