[(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide

C38H60Br2N2O3 — CID 3039405

IUPAC[(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide
SMILESC[C@]12CC([N+]3(C)CCCCC3)[C@@H](OC(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C([N+]3(C)CCCCC3)C[C@@H]12.[Br-].[Br-]
InChIInChI=1S/C38H60N2O3.2BrH/c1-37-19-18-30-29(31(37)25-32(35(37)41)39(3)20-10-6-11-21-39)17-16-28-24-34(43-36(42)27-14-8-5-9-15-27)33(26-38(28,30)2)40(4)22-12-7-13-23-40;;/h5,8-9,14-15,28-35,41H,6-7,10-13,16-26H2,1-4H3;2*1H/q+2;;/p-2/t28-,29+,30-,31-,32?,33?,34-,35-,37-,38-;;/m0../s1
InChIKeyHHJLCPBBTMWNJV-YNEXGCOKSA-L
MW752.72 g/mol
LogP0.84
Rot. Bonds4

About [(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide

[(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide (PubChem CID 3039405) has the molecular formula C38H60Br2N2O3 and a molecular weight of 752.72 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide
PubChem CID3039405
Molecular FormulaC38H60Br2N2O3
Molecular Weight752.72 g/mol
Exact Mass750.30
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide
SMILESC[C@]12CC([N+]3(C)CCCCC3)[C@@H](OC(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C([N+]3(C)CCCCC3)C[C@@H]12.[Br-].[Br-]
InChIInChI=1S/C38H60N2O3.2BrH/c1-37-19-18-30-29(31(37)25-32(35(37)41)39(3)20-10-6-11-21-39)17-16-28-24-34(43-36(42)27-14-8-5-9-15-27)33(26-38(28,30)2)40(4)22-12-7-13-23-40;;/h5,8-9,14-15,28-35,41H,6-7,10-13,16-26H2,1-4H3;2*1H/q+2;;/p-2/t28-,29+,30-,31-,32?,33?,34-,35-,37-,38-;;/m0../s1
InChIKeyHHJLCPBBTMWNJV-YNEXGCOKSA-L
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.72
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide (CID 3039405) is [(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide is C[C@]12CC([N+]3(C)CCCCC3)[C@@H](OC(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C([N+]3(C)CCCCC3)C[C@@H]12.[Br-].[Br-].
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide?
The InChIKey is HHJLCPBBTMWNJV-YNEXGCOKSA-L. The full InChI is InChI=1S/C38H60N2O3.2BrH/c1-37-19-18-30-29(31(37)25-32(35(37)41)39(3)20-10-6-11-21-39)17-16-28-24-34(43-36(42)27-14-8-5-9-15-27)33(26-38(28,30)2)40(4)22-12-7-13-23-40;;/h5,8-9,14-15,28-35,41H,6-7,10-13,16-26H2,1-4H3;2*1H/q+2;;/p-2/t28-,29+,30-,31-,32?,33?,34-,35-,37-,38-;;/m0../s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide?
[(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide has a molecular weight of 752.72 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,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] benzoate dibromide is sourced from PubChem (CID 3039405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).